N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide

C28H21ClN4O3 — CID 71229739

IUPACN-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
SMILESCC(=O)c1c(CNC(=O)c2ccc(-c3ccn[nH]3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C28H21ClN4O3/c1-17(34)26-23(16-30-28(36)19-9-7-18(8-10-19)24-13-14-31-32-24)27(35)22-12-11-20(29)15-25(22)33(26)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,30,36)(H,31,32)
InChIKeyDAPASAJMNHUIKJ-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.17
Rot. Bonds6

About N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide

N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide (PubChem CID 71229739) has the molecular formula C28H21ClN4O3 and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
PubChem CID71229739
Molecular FormulaC28H21ClN4O3
Molecular Weight496.95 g/mol
Exact Mass496.13
IUPAC NameN-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
SMILESCC(=O)c1c(CNC(=O)c2ccc(-c3ccn[nH]3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C28H21ClN4O3/c1-17(34)26-23(16-30-28(36)19-9-7-18(8-10-19)24-13-14-31-32-24)27(35)22-12-11-20(29)15-25(22)33(26)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,30,36)(H,31,32)
InChIKeyDAPASAJMNHUIKJ-UHFFFAOYSA-N
XLogP5.17
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
methyl 7-chloro-3-[[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208521
7-chloro-3-[[(6-chloropyridine-3-carbonyl)amino]methyl]-N,N-dimethyl-4-oxo-1-phenylquinoline-2-carboxamide
CID 71811128
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
CID 118601600
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 3-[[(4-fluorobenzoyl)amino]methyl]-7-methoxy-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208938
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
CID 118597234
methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 71209084
[7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597224
methyl 7-chloro-3-ethyl-4-oxo-1-phenylquinoline-2-carboxylate
CID 118601550
methyl 7-methoxy-4-oxo-1-phenyl-3-[(pyridine-3-carbonylamino)methyl]quinoline-2-carboxylate
CID 71208704

Frequently Asked Questions

What is the IUPAC name of N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide (CID 71229739) is N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide is CC(=O)c1c(CNC(=O)c2ccc(-c3ccn[nH]3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide?
The InChIKey is DAPASAJMNHUIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3/c1-17(34)26-23(16-30-28(36)19-9-7-18(8-10-19)24-13-14-31-32-24)27(35)22-12-11-20(29)15-25(22)33(26)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,30,36)(H,31,32).
What are the key properties of N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide?
N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide has a molecular weight of 496.95 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 71229739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).