4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide

C25H27ClN4O3 — CID 118035263

IUPAC4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide
SMILESCCN(C(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C1CCCN1
InChIInChI=1S/C25H27ClN4O3/c1-2-30(22-8-5-13-27-22)25(33)21(29-24(32)16-9-11-18(26)12-10-16)14-17-15-23(31)28-20-7-4-3-6-19(17)20/h3-4,6-7,9-12,15,21-22,27H,2,5,8,13-14H2,1H3,(H,28,31)(H,29,32)
InChIKeyYXCRIGGCOJMUGA-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.08
Rot. Bonds7

About 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide

4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide (PubChem CID 118035263) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide
PubChem CID118035263
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide
SMILESCCN(C(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C1CCCN1
InChIInChI=1S/C25H27ClN4O3/c1-2-30(22-8-5-13-27-22)25(33)21(29-24(32)16-9-11-18(26)12-10-16)14-17-15-23(31)28-20-7-4-3-6-19(17)20/h3-4,6-7,9-12,15,21-22,27H,2,5,8,13-14H2,1H3,(H,28,31)(H,29,32)
InChIKeyYXCRIGGCOJMUGA-UHFFFAOYSA-N
XLogP3.08
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

potassium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174621990
S-[2-(azepan-2-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 141396614
cyclopropylmethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035160
magnesium;2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid;hydride
CID 174143379
(2S)-2-[[(2S)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 40899869
2-oxobutyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035210
4-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanoic acid
CID 41129627
(2S)-2-[[(2R)-2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoyl]amino]butanedioic acid
CID 41111925
2-methylsulfanylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035318
2-piperidin-1-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035262
2-(N-methylanilino)ethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
CID 118035187
S-(2-phenylethyl) 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanethioate
CID 118035487

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide (CID 118035263) is 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide is CCN(C(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C1CCCN1.
What is the InChIKey of 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide?
The InChIKey is YXCRIGGCOJMUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-2-30(22-8-5-13-27-22)25(33)21(29-24(32)16-9-11-18(26)12-10-16)14-17-15-23(31)28-20-7-4-3-6-19(17)20/h3-4,6-7,9-12,15,21-22,27H,2,5,8,13-14H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide?
4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide has a molecular weight of 466.97 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[ethyl(pyrrolidin-2-yl)amino]-1-oxo-3-(2-oxo-1H-quinolin-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 118035263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).