8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C28H29ClN6O3 — CID 141249481

About 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 141249481) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
• PubChem CID: 141249481
• Molecular Formula: C28H29ClN6O3
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.20
• IUPAC Name: 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1
• InChI: InChI=1S/C28H29ClN6O3/c1-34-10-12-35(13-11-34)17-18-4-7-24(32-16-18)33-28(36)21-6-5-20(26-27(21)31-9-8-30-26)22-14-19(37-2)15-23(38-3)25(22)29/h4-9,14-16H,10-13,17H2,1-3H3,(H,32,33,36)
• InChIKey: BMIMKGNZDWYJJG-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

The IUPAC name of 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 141249481) is 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

What is the SMILES notation for 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

The canonical SMILES for 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1.

What is the InChIKey of 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

The InChIKey is BMIMKGNZDWYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-34-10-12-35(13-11-34)17-18-4-7-24(32-16-18)33-28(36)21-6-5-20(26-27(21)31-9-8-30-26)22-14-19(37-2)15-23(38-3)25(22)29/h4-9,14-16H,10-13,17H2,1-3H3,(H,32,33,36).

What are the key properties of 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chloro-3,5-dimethoxyphenyl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 141249481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).