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methyl 3-(2-ethylbutanoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 370142
Molecular Formular: C24H37N3O5
Molecular Mass: 447.56768
Monoisotopic Mass: 447.2733213
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(C(=O)C(CC)CC)CC2)OCCN1CCCCC1)C(=O)OC
Canonical SMILES:
CCC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCN1CCCCC1)CC
InChI:
InChI=1S/C24H37N3O5/c1-4-18(5-2)23(29)26-12-9-19-22(24(30)31-3)20(17-21(28)27(19)14-13-26)32-16-15-25-10-7-6-8-11-25/h17-18H,4-16H2,1-3H3
InChIKey:
XBAVWBIQZBAYEO-UHFFFAOYSA-N

Cite this record

CBID:370142 http://www.chembase.cn/molecule-370142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-ethylbutanoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 3-(2-ethylbutanoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 3-(2-ethylbutanoyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18227448 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) -1.3590684  LogD (pH = 7.4) 0.30393493 
Log P 1.7495415  Molar Refractivity 125.1755 cm3
Polarizability 47.69093 Å3 Polar Surface Area 79.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -2.4 
Polar Surface Area 81.08 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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