3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C33H53N5O2 — CID 123980793

About 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 123980793) has the molecular formula C33H53N5O2 and a molecular weight of 551.82 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• PubChem CID: 123980793
• Molecular Formula: C33H53N5O2
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.42
• IUPAC Name: 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• SMILES: CCC(CCC(C)CN(C)C)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCC(N)CC2)c1
• InChI: InChI=1S/C33H53N5O2/c1-9-25(11-10-21(2)20-37(6)7)26-17-29(32(39)35-19-30-22(3)16-23(4)36-33(30)40)24(5)31(18-26)38(8)28-14-12-27(34)13-15-28/h16-18,21,25,27-28H,9-15,19-20,34H2,1-8H3,(H,35,39)(H,36,40)
• InChIKey: ZWEOZZIIPOLNLI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 94.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 123980793) is 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is CCC(CCC(C)CN(C)C)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCC(N)CC2)c1.

What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The InChIKey is ZWEOZZIIPOLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N5O2/c1-9-25(11-10-21(2)20-37(6)7)26-17-29(32(39)35-19-30-22(3)16-23(4)36-33(30)40)24(5)31(18-26)38(8)28-14-12-27(34)13-15-28/h16-18,21,25,27-28H,9-15,19-20,34H2,1-8H3,(H,35,39)(H,36,40).

What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 551.82 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-aminocyclohexyl)-methylamino]-5-[7-(dimethylamino)-6-methylheptan-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 123980793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).