2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid

C27H32N2O6 — CID 26742561

IUPAC2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)c4ccccc4C(=O)O)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C27H32N2O6/c1-34-23-9-5-6-18(25(23)35-2)10-13-28-14-12-20-17-29(15-11-19(20)16-24(28)30)26(31)21-7-3-4-8-22(21)27(32)33/h3-9,19-20H,10-17H2,1-2H3,(H,32,33)/t19-,20-/m0/s1
InChIKeySJGXZDTWTFBLDP-PMACEKPBSA-N
MW480.56 g/mol
LogP3.35
Rot. Bonds7

About 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid

2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid (PubChem CID 26742561) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid
PubChem CID26742561
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid
SMILESCOc1cccc(CCN2CC[C@H]3CN(C(=O)c4ccccc4C(=O)O)CC[C@H]3CC2=O)c1OC
InChIInChI=1S/C27H32N2O6/c1-34-23-9-5-6-18(25(23)35-2)10-13-28-14-12-20-17-29(15-11-19(20)16-24(28)30)26(31)21-7-3-4-8-22(21)27(32)33/h3-9,19-20H,10-17H2,1-2H3,(H,32,33)/t19-,20-/m0/s1
InChIKeySJGXZDTWTFBLDP-PMACEKPBSA-N
XLogP3.35
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid with MolForge

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Related Compounds

(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-2-(2-phenoxyacetyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742543
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742562
(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 26742556
2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787329
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168507526
1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
1-(2,3-dimethoxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18124202
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-(2-methoxyphenyl)methanone
CID 53385289
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid?
The IUPAC name of 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid (CID 26742561) is 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid?
The canonical SMILES for 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid is COc1cccc(CCN2CC[C@H]3CN(C(=O)c4ccccc4C(=O)O)CC[C@H]3CC2=O)c1OC.
What is the InChIKey of 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid?
The InChIKey is SJGXZDTWTFBLDP-PMACEKPBSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-34-23-9-5-6-18(25(23)35-2)10-13-28-14-12-20-17-29(15-11-19(20)16-24(28)30)26(31)21-7-3-4-8-22(21)27(32)33/h3-9,19-20H,10-17H2,1-2H3,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid?
2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid has a molecular weight of 480.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid is sourced from PubChem (CID 26742561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).