4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid

C35H29Cl2N3O4 — CID 118324098

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H29Cl2N3O4/c36-26-10-5-21(6-11-26)33(22-7-12-27(37)13-8-22)25-9-14-30-29(19-25)31(20-32(41)39-30)38-28-15-17-40(18-16-28)34(42)23-1-3-24(4-2-23)35(43)44/h1-14,19-20,28,33H,15-18H2,(H,43,44)(H2,38,39,41)
InChIKeyHLXBZHWWDPFRAD-UHFFFAOYSA-N
MW626.54 g/mol
LogP7.43
Rot. Bonds7

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid

4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid (PubChem CID 118324098) has the molecular formula C35H29Cl2N3O4 and a molecular weight of 626.54 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
PubChem CID118324098
Molecular FormulaC35H29Cl2N3O4
Molecular Weight626.54 g/mol
Exact Mass625.15
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
InChIInChI=1S/C35H29Cl2N3O4/c36-26-10-5-21(6-11-26)33(22-7-12-27(37)13-8-22)25-9-14-30-29(19-25)31(20-32(41)39-30)38-28-15-17-40(18-16-28)34(42)23-1-3-24(4-2-23)35(43)44/h1-14,19-20,28,33H,15-18H2,(H,43,44)(H2,38,39,41)
InChIKeyHLXBZHWWDPFRAD-UHFFFAOYSA-N
XLogP7.43
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.54
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid
CID 52912222
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
4-((2S,4R)-1-Acetyl-2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid
CID 68184871
3-[[4-([6-[Bis(4-chlorophenyl)methyl]-2-hydroxyquinolin-4-yl]amino)piperidin-1-yl]methyl]benzoic acid
CID 118324005
4-[4-([6-[Bis(4-chlorophenyl)methyl]-2-oxo-1,2-dihydroquinolin-4-yl]amino)piperidine-1-sulfonyl]benzoic acid
CID 118324016
3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 118324050
4-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118324101
3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 118719873
methyl 3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 118719874
4-[[(3R)-8-chloro-3-[(3-methylphenyl)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132214073
4-[(2S,4R)-1-Acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydro-6-quinolinyl]benzoic acid
CID 67207673

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid (CID 118324098) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
The InChIKey is HLXBZHWWDPFRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2N3O4/c36-26-10-5-21(6-11-26)33(22-7-12-27(37)13-8-22)25-9-14-30-29(19-25)31(20-32(41)39-30)38-28-15-17-40(18-16-28)34(42)23-1-3-24(4-2-23)35(43)44/h1-14,19-20,28,33H,15-18H2,(H,43,44)(H2,38,39,41).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid?
4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid has a molecular weight of 626.54 g/mol, XLogP of 7.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 118324098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).