2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide

C29H41N5O4 — CID 53299456

IUPAC2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC1=C(C(=O)N2CCCCCC2)CC(CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O
InChIInChI=1S/C29H41N5O4/c1-22-25(29(38)33-15-6-2-3-7-16-33)20-23(21-26(35)31-14-12-24-10-4-5-13-30-24)28(37)34(22)19-9-18-32-17-8-11-27(32)36/h4-5,10,13,23H,2-3,6-9,11-12,14-21H2,1H3,(H,31,35)
InChIKeyFQRAKRIAPIFLEJ-UHFFFAOYSA-N
MW523.68 g/mol
LogP2.67
Rot. Bonds10

About 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide

2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 53299456) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID53299456
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC1=C(C(=O)N2CCCCCC2)CC(CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O
InChIInChI=1S/C29H41N5O4/c1-22-25(29(38)33-15-6-2-3-7-16-33)20-23(21-26(35)31-14-12-24-10-4-5-13-30-24)28(37)34(22)19-9-18-32-17-8-11-27(32)36/h4-5,10,13,23H,2-3,6-9,11-12,14-21H2,1H3,(H,31,35)
InChIKeyFQRAKRIAPIFLEJ-UHFFFAOYSA-N
XLogP2.67
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-2-[6-methyl-5-(morpholine-4-carbonyl)-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]acetamide
CID 46904005
1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
CID 51359398
N,N-diethyl-6-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridine-5-carboxamide
CID 46903239
2-[5-(azepane-1-carbonyl)-1-benzyl-6-methyl-2-oxo-3,4-dihydropyridin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 51359422
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111023101
3-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
CID 51359350
1-[3-(2-oxoazepan-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 134061158
(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424938
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
N-[3-(2-oxoazepan-1-yl)propyl]-2-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 47044907
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
1-N-phenyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 51250780

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 53299456) is 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is CC1=C(C(=O)N2CCCCCC2)CC(CC(=O)NCCc2ccccn2)C(=O)N1CCCN1CCCC1=O.
What is the InChIKey of 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is FQRAKRIAPIFLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-22-25(29(38)33-15-6-2-3-7-16-33)20-23(21-26(35)31-14-12-24-10-4-5-13-30-24)28(37)34(22)19-9-18-32-17-8-11-27(32)36/h4-5,10,13,23H,2-3,6-9,11-12,14-21H2,1H3,(H,31,35).
What are the key properties of 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?
2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 523.68 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepane-1-carbonyl)-6-methyl-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 53299456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).