3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid

C35H31Cl2N3O3 — CID 118324005

IUPAC3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C35H31Cl2N3O3/c36-27-9-4-23(5-10-27)34(24-6-11-28(37)12-7-24)25-8-13-31-30(19-25)32(20-33(41)39-31)38-29-14-16-40(17-15-29)21-22-2-1-3-26(18-22)35(42)43/h1-13,18-20,29,34H,14-17,21H2,(H,42,43)(H2,38,39,41)
InChIKeyNIRAJCJMOFOLHL-UHFFFAOYSA-N
MW612.56 g/mol
LogP7.79
Rot. Bonds8

About 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid

3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 118324005) has the molecular formula C35H31Cl2N3O3 and a molecular weight of 612.56 g/mol. Its IUPAC name is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID118324005
Molecular FormulaC35H31Cl2N3O3
Molecular Weight612.56 g/mol
Exact Mass611.17
IUPAC Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C35H31Cl2N3O3/c36-27-9-4-23(5-10-27)34(24-6-11-28(37)12-7-24)25-8-13-31-30(19-25)32(20-33(41)39-31)38-29-14-16-40(17-15-29)21-22-2-1-3-26(18-22)35(42)43/h1-13,18-20,29,34H,14-17,21H2,(H,42,43)(H2,38,39,41)
InChIKeyNIRAJCJMOFOLHL-UHFFFAOYSA-N
XLogP7.79
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (CID 118324005) is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NIRAJCJMOFOLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O3/c36-27-9-4-23(5-10-27)34(24-6-11-28(37)12-7-24)25-8-13-31-30(19-25)32(20-33(41)39-31)38-29-14-16-40(17-15-29)21-22-2-1-3-26(18-22)35(42)43/h1-13,18-20,29,34H,14-17,21H2,(H,42,43)(H2,38,39,41).
What are the key properties of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 612.56 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118324005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).