5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C32H28Cl2N4O2S — CID 121471761

About 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 121471761) has the molecular formula C32H28Cl2N4O2S and a molecular weight of 603.58 g/mol. Its IUPAC name is 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
• PubChem CID: 121471761
• Molecular Formula: C32H28Cl2N4O2S
• Molecular Weight: 603.58 g/mol
• Exact Mass: 602.13
• IUPAC Name: 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1
• InChI: InChI=1S/C32H28Cl2N4O2S/c33-23-6-1-20(2-7-23)31(21-3-8-24(34)9-4-21)22-5-11-28-27(17-22)29(18-35-37-28)36-25-13-15-38(16-14-25)19-26-10-12-30(41-26)32(39)40/h1-12,17-18,25,31H,13-16,19H2,(H,36,37)(H,39,40)
• InChIKey: IMCXQAMQWKXBIV-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 121471761) is 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCC(Nc3cnnc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)s1.

What is the InChIKey of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

The InChIKey is IMCXQAMQWKXBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O2S/c33-23-6-1-20(2-7-23)31(21-3-8-24(34)9-4-21)22-5-11-28-27(17-22)29(18-35-37-28)36-25-13-15-38(16-14-25)19-26-10-12-30(41-26)32(39)40/h1-12,17-18,25,31H,13-16,19H2,(H,36,37)(H,39,40).

What are the key properties of 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?

5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 603.58 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 121471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).