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

ChemBase ID: 510253
Molecular Formular: C27H31N3O6
Molecular Mass: 493.55154
Monoisotopic Mass: 493.22128573
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(Cc1c(c(OC)ccc1)OC)CC2)OCCc1ncccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1OC)OC
InChI:
InChI=1S/C27H31N3O6/c1-33-22-9-6-7-19(26(22)34-2)18-29-13-10-21-25(27(32)35-3)23(17-24(31)30(21)15-14-29)36-16-11-20-8-4-5-12-28-20/h4-9,12,17H,10-11,13-16,18H2,1-3H3
InChIKey:
LVFJWNYZCQULPP-UHFFFAOYSA-N

Cite this record

CBID:510253 http://www.chembase.cn/molecule-510253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(2,3-dimethoxyphenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 3-[(2,3-dimethoxyphenyl)methyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 3-(2,3-dimethoxybenzyl)-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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 40497098 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) -0.018380543  LogD (pH = 7.4) 1.5826844 
Log P 1.755393  Molar Refractivity 136.5117 cm3
Polarizability 52.035286 Å3 Polar Surface Area 90.43 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.5  LOG S -3.22 
Polar Surface Area 92.12 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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