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164265983 molecular structure
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(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

ChemBase ID: 210073
Molecular Formular: C29H24ClN3O5
Molecular Mass: 529.97096
Monoisotopic Mass: 529.14044856
SMILES and InChIs

SMILES:
[C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
Canonical SMILES:
O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1ccc(c2C)Cl
InChI:
InChI=1S/C29H24ClN3O5/c1-15-19(30)9-8-18-25(15)31-28(36)29(18)24-23(20(32-29)13-16-5-3-2-4-6-16)26(34)33(27(24)35)17-7-10-21-22(14-17)38-12-11-37-21/h2-10,14,20,23-24,32H,11-13H2,1H3,(H,31,36)/t20-,23+,24-,29-/m0/s1
InChIKey:
ITYDIIWJURGXJP-WENIATCFSA-N

Cite this record

CBID:210073 http://www.chembase.cn/molecule-210073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
IUPAC Traditional name
(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
PubChem SID
164265983
PubChem CID
6574433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6574433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.511077  H Acceptors
H Donor LogD (pH = 5.5) 1.471174 
LogD (pH = 7.4) 3.2032819  Log P 3.9117956 
Molar Refractivity 140.2926 cm3 Polarizability 54.01885 Å3
Polar Surface Area 96.97 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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PATENTS

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