2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide

C25H27N3O3 — CID 92636960

IUPAC2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
SMILESCOc1ccc(CC(=O)N2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-27(2)25(30)21-15-23(26-22-7-5-4-6-20(21)22)18-12-13-28(16-18)24(29)14-17-8-10-19(31-3)11-9-17/h4-11,15,18H,12-14,16H2,1-3H3/t18-/m0/s1
InChIKeyGBNUMTDVVUYSPU-SFHVURJKSA-N
MW417.51 g/mol
LogP3.50
Rot. Bonds5

About 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide

2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide (PubChem CID 92636960) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
PubChem CID92636960
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
SMILESCOc1ccc(CC(=O)N2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-27(2)25(30)21-15-23(26-22-7-5-4-6-20(21)22)18-12-13-28(16-18)24(29)14-17-8-10-19(31-3)11-9-17/h4-11,15,18H,12-14,16H2,1-3H3/t18-/m0/s1
InChIKeyGBNUMTDVVUYSPU-SFHVURJKSA-N
XLogP3.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 110251578
N,N-dimethyl-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636928
2-[(3R)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 92636941
1-[(3S)-3-[4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 92636312
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 110251577
2-[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636929
N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251428
N,N-dimethyl-2-[(2S)-4-(2-pyridin-2-ylacetyl)morpholin-2-yl]quinoline-4-carboxamide
CID 95812995
N,N-dimethyl-2-[1-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251426
2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636924
2-[(3R)-1-[2-(azetidin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-N-(2-hydroxyethyl)-N-methylquinoline-4-carboxamide
CID 92638738
N-(2-methoxyethyl)-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92638776

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide?
The IUPAC name of 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide (CID 92636960) is 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide.
What is the SMILES notation for 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide?
The canonical SMILES for 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide is COc1ccc(CC(=O)N2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)cc1.
What is the InChIKey of 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide?
The InChIKey is GBNUMTDVVUYSPU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27(2)25(30)21-15-23(26-22-7-5-4-6-20(21)22)18-12-13-28(16-18)24(29)14-17-8-10-19(31-3)11-9-17/h4-11,15,18H,12-14,16H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide?
2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 92636960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).