3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid

C34H30Cl2N4O2 — CID 121471776

IUPAC3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H30Cl2N4O2/c35-27-9-4-23(5-10-27)33(24-6-11-28(36)12-7-24)25-8-13-31-30(19-25)32(20-37-39-31)38-29-14-16-40(17-15-29)21-22-2-1-3-26(18-22)34(41)42/h1-13,18-20,29,33H,14-17,21H2,(H,38,39)(H,41,42)
InChIKeyZXOXMKJRLZQGJE-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.89
Rot. Bonds8

About 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid

3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 121471776) has the molecular formula C34H30Cl2N4O2 and a molecular weight of 597.55 g/mol. Its IUPAC name is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID121471776
Molecular FormulaC34H30Cl2N4O2
Molecular Weight597.55 g/mol
Exact Mass596.17
IUPAC Name3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1
InChIInChI=1S/C34H30Cl2N4O2/c35-27-9-4-23(5-10-27)33(24-6-11-28(36)12-7-24)25-8-13-31-30(19-25)32(20-37-39-31)38-29-14-16-40(17-15-29)21-22-2-1-3-26(18-22)34(41)42/h1-13,18-20,29,33H,14-17,21H2,(H,38,39)(H,41,42)
InChIKeyZXOXMKJRLZQGJE-UHFFFAOYSA-N
XLogP7.89
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid (CID 121471776) is 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZXOXMKJRLZQGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O2/c35-27-9-4-23(5-10-27)33(24-6-11-28(36)12-7-24)25-8-13-31-30(19-25)32(20-37-39-31)38-29-14-16-40(17-15-29)21-22-2-1-3-26(18-22)34(41)42/h1-13,18-20,29,33H,14-17,21H2,(H,38,39)(H,41,42).
What are the key properties of 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 597.55 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 121471776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).