7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C26H32N4O4 — CID 163161901

IUPAC7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC3CC(=O)N(C(Cc4ccccc4)C(N)=O)CCC3C2)c1
InChIInChI=1S/C26H32N4O4/c1-34-22-9-5-8-21(16-22)28-26(33)29-12-10-19-15-24(31)30(13-11-20(19)17-29)23(25(27)32)14-18-6-3-2-4-7-18/h2-9,16,19-20,23H,10-15,17H2,1H3,(H2,27,32)(H,28,33)
InChIKeyRHOAZXYIOQGGEU-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.88
Rot. Bonds6

About 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 163161901) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID163161901
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC3CC(=O)N(C(Cc4ccccc4)C(N)=O)CCC3C2)c1
InChIInChI=1S/C26H32N4O4/c1-34-22-9-5-8-21(16-22)28-26(33)29-12-10-19-15-24(31)30(13-11-20(19)17-29)23(25(27)32)14-18-6-3-2-4-7-18/h2-9,16,19-20,23H,10-15,17H2,1H3,(H2,27,32)(H,28,33)
InChIKeyRHOAZXYIOQGGEU-UHFFFAOYSA-N
XLogP2.88
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide with MolForge

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Related Compounds

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(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
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4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
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4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
4-[2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
CID 46381852
N-(3-methoxyphenyl)-4-[(4-methylcyclohexyl)methyl]piperidine-1-carboxamide
CID 20930658
(3S,4S)-4-benzyl-3-hydroxy-1-[(3-methoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 155919133
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90589407
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 98193298
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 3615404

Frequently Asked Questions

What is the IUPAC name of 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 163161901) is 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is COc1cccc(NC(=O)N2CCC3CC(=O)N(C(Cc4ccccc4)C(N)=O)CCC3C2)c1.
What is the InChIKey of 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is RHOAZXYIOQGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-34-22-9-5-8-21(16-22)28-26(33)29-12-10-19-15-24(31)30(13-11-20(19)17-29)23(25(27)32)14-18-6-3-2-4-7-18/h2-9,16,19-20,23H,10-15,17H2,1H3,(H2,27,32)(H,28,33).
What are the key properties of 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(3-methoxyphenyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 163161901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).