3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C29H41N5O2 — CID 140641770

About 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 140641770) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• PubChem CID: 140641770
• Molecular Formula: C29H41N5O2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.33
• IUPAC Name: 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(C#CCN(C)C)cc(NC(C)C3CCC(N)CC3)c2C)c(=O)[nH]1
• InChI: InChI=1S/C29H41N5O2/c1-18-14-19(2)32-29(36)26(18)17-31-28(35)25-15-22(8-7-13-34(5)6)16-27(20(25)3)33-21(4)23-9-11-24(30)12-10-23/h14-16,21,23-24,33H,9-13,17,30H2,1-6H3,(H,31,35)(H,32,36)
• InChIKey: TYUBKPBOUXSXKW-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 103.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 140641770) is 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

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

The canonical SMILES for 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is Cc1cc(C)c(CNC(=O)c2cc(C#CCN(C)C)cc(NC(C)C3CCC(N)CC3)c2C)c(=O)[nH]1.

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

The InChIKey is TYUBKPBOUXSXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-18-14-19(2)32-29(36)26(18)17-31-28(35)25-15-22(8-7-13-34(5)6)16-27(20(25)3)33-21(4)23-9-11-24(30)12-10-23/h14-16,21,23-24,33H,9-13,17,30H2,1-6H3,(H,31,35)(H,32,36).

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

3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 491.68 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 140641770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).