3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C38H52N8O — CID 142345559

About 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 142345559) has the molecular formula C38H52N8O and a molecular weight of 636.89 g/mol. Its IUPAC name is 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 142345559
• Molecular Formula: C38H52N8O
• Molecular Weight: 636.89 g/mol
• Exact Mass: 636.43
• IUPAC Name: 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: CCN(c1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47)
• InChIKey: UTYGYPWGEYATDR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 142345559) is 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(CN3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)C1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is UTYGYPWGEYATDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N8O/c1-7-46(32-12-10-31(11-13-32)43(4)5)36-22-29(28-8-9-30(40-23-28)25-45-18-16-44(6)17-19-45)21-34-33(36)14-15-39-37(34)41-24-35-26(2)20-27(3)42-38(35)47/h8-9,14-15,20-23,31-32H,7,10-13,16-19,24-25H2,1-6H3,(H,39,41)(H,42,47).

What are the key properties of 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 636.89 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 142345559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).