2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C39H54N6O4 — CID 126482100

About 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 126482100) has the molecular formula C39H54N6O4 and a molecular weight of 670.90 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 126482100
• Molecular Formula: C39H54N6O4
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.42
• IUPAC Name: 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CC)CC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C39H54N6O4/c1-8-10-27-21-25(3)42-38(47)33(27)24-41-37(46)31-22-32(28-11-16-34(40-23-28)45-19-17-44(9-2)18-20-45)36-35(26(31)4)48-39(5,49-36)29-12-14-30(15-13-29)43(6)7/h11,16,21-23,29-30H,8-10,12-15,17-20,24H2,1-7H3,(H,41,46)(H,42,47)
• InChIKey: GTOBKPCFKVSJEU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 103.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 126482100) is 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(CC)CC3)nc2)c2c(c1C)OC(C)(C1CCC(N(C)C)CC1)O2.

What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is GTOBKPCFKVSJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O4/c1-8-10-27-21-25(3)42-38(47)33(27)24-41-37(46)31-22-32(28-11-16-34(40-23-28)45-19-17-44(9-2)18-20-45)36-35(26(31)4)48-39(5,49-36)29-12-14-30(15-13-29)43(6)7/h11,16,21-23,29-30H,8-10,12-15,17-20,24H2,1-7H3,(H,41,46)(H,42,47).

What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 670.90 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)cyclohexyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126482100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).