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

C30H32Cl2N6O3 — CID 44512876

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

8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 44512876) has the molecular formula C30H32Cl2N6O3 and a molecular weight of 595.53 g/mol. Its IUPAC name is 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide
• PubChem CID: 44512876
• Molecular Formula: C30H32Cl2N6O3
• Molecular Weight: 595.53 g/mol
• Exact Mass: 594.19
• IUPAC Name: 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4(C)C)nc3)c3nccnc23)c1Cl
• InChI: InChI=1S/C30H32Cl2N6O3/c1-30(2)17-37(3)12-13-38(30)16-19-7-6-18(15-35-19)36-29(39)21-9-8-20(27-28(21)34-11-10-33-27)24-25(31)22(40-4)14-23(41-5)26(24)32/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,36,39)
• InChIKey: QNEWMZXJIJPZPC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide (CID 44512876) is 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide.

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

The canonical SMILES for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4(C)C)nc3)c3nccnc23)c1Cl.

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

The InChIKey is QNEWMZXJIJPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O3/c1-30(2)17-37(3)12-13-38(30)16-19-7-6-18(15-35-19)36-29(39)21-9-8-20(27-28(21)34-11-10-33-27)24-25(31)22(40-4)14-23(41-5)26(24)32/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,36,39).

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

8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 595.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[(2,2,4-trimethylpiperazin-1-yl)methyl]-3-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 44512876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).