5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide

C36H35Cl2N5O3 — CID 89274164

About 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide

5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide (PubChem CID 89274164) has the molecular formula C36H35Cl2N5O3 and a molecular weight of 656.61 g/mol. Its IUPAC name is 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide
• PubChem CID: 89274164
• Molecular Formula: C36H35Cl2N5O3
• Molecular Weight: 656.61 g/mol
• Exact Mass: 655.21
• IUPAC Name: 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(Cc5ccc(C)cc5)CC4)cn3)c3ncccc23)c1Cl
• InChI: InChI=1S/C36H35Cl2N5O3/c1-23-6-8-24(9-7-23)21-42-15-17-43(18-16-42)22-25-10-13-31(40-20-25)41-36(44)28-12-11-26(27-5-4-14-39-35(27)28)32-33(37)29(45-2)19-30(46-3)34(32)38/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,40,41,44)
• InChIKey: NZGQHJOTQNAQJT-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide?

The IUPAC name of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide (CID 89274164) is 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide.

What is the SMILES notation for 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide?

The canonical SMILES for 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(Cc5ccc(C)cc5)CC4)cn3)c3ncccc23)c1Cl.

What is the InChIKey of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide?

The InChIKey is NZGQHJOTQNAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N5O3/c1-23-6-8-24(9-7-23)21-42-15-17-43(18-16-42)22-25-10-13-31(40-20-25)41-36(44)28-12-11-26(27-5-4-14-39-35(27)28)32-33(37)29(45-2)19-30(46-3)34(32)38/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,40,41,44).

What are the key properties of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide?

5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide has a molecular weight of 656.61 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]quinoline-8-carboxamide is sourced from PubChem (CID 89274164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).