N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide

C25H23N5O3 — CID 167075264

IUPACN-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide
SMILESCc1cnc2ccc(C(=O)NCC(=O)N3CC(C(=O)Nc4ccccc4)CC3C#N)cc2c1
InChIInChI=1S/C25H23N5O3/c1-16-9-18-10-17(7-8-22(18)27-13-16)24(32)28-14-23(31)30-15-19(11-21(30)12-26)25(33)29-20-5-3-2-4-6-20/h2-10,13,19,21H,11,14-15H2,1H3,(H,28,32)(H,29,33)
InChIKeyIKAJKDPHXAAAPJ-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.65
Rot. Bonds5

About N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide

N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide (PubChem CID 167075264) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide
PubChem CID167075264
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide
SMILESCc1cnc2ccc(C(=O)NCC(=O)N3CC(C(=O)Nc4ccccc4)CC3C#N)cc2c1
InChIInChI=1S/C25H23N5O3/c1-16-9-18-10-17(7-8-22(18)27-13-16)24(32)28-14-23(31)30-15-19(11-21(30)12-26)25(33)29-20-5-3-2-4-6-20/h2-10,13,19,21H,11,14-15H2,1H3,(H,28,32)(H,29,33)
InChIKeyIKAJKDPHXAAAPJ-UHFFFAOYSA-N
XLogP2.65
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372882
N-[1-[[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 167445974
5-cyano-1-[2-[(4-cyclopropyloxy-3-pyridin-3-ylbenzoyl)-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075757
1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane
CID 163373454
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(difluoromethyl)-8-fluoro-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 163372903
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 166487967
tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide?
The IUPAC name of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide (CID 167075264) is N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide?
The canonical SMILES for N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide is Cc1cnc2ccc(C(=O)NCC(=O)N3CC(C(=O)Nc4ccccc4)CC3C#N)cc2c1.
What is the InChIKey of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide?
The InChIKey is IKAJKDPHXAAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-16-9-18-10-17(7-8-22(18)27-13-16)24(32)28-14-23(31)30-15-19(11-21(30)12-26)25(33)29-20-5-3-2-4-6-20/h2-10,13,19,21H,11,14-15H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide?
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 167075264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).