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methyl 9-(cyclopentyloxy)-3-[(2,6-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 320419
Molecular Formular: C25H32N2O6
Molecular Mass: 456.53138
Monoisotopic Mass: 456.22603675
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(Cc1c(OC)cccc1OC)CC2)OC1CCCC1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c(OC)cccc1OC
InChI:
InChI=1S/C25H32N2O6/c1-30-20-9-6-10-21(31-2)18(20)16-26-12-11-19-24(25(29)32-3)22(33-17-7-4-5-8-17)15-23(28)27(19)14-13-26/h6,9-10,15,17H,4-5,7-8,11-14,16H2,1-3H3
InChIKey:
OHBYEKDMNKABFJ-UHFFFAOYSA-N

Cite this record

CBID:320419 http://www.chembase.cn/molecule-320419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 9-(cyclopentyloxy)-3-[(2,6-dimethoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 9-(cyclopentyloxy)-3-[(2,6-dimethoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 9-(cyclopentyloxy)-3-(2,6-dimethoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11003984 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.85095346  LogD (pH = 7.4) 2.1603117 
Log P 2.2848096  Molar Refractivity 126.292 cm3
Polarizability 48.215008 Å3 Polar Surface Area 77.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.72  LOG S -2.2 
Polar Surface Area 79.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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