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

C31H45N5O2 — CID 70874880

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

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 70874880) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-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-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• PubChem CID: 70874880
• Molecular Formula: C31H45N5O2
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.36
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• SMILES: CCN(c1cc(C#CCN(C)C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C31H45N5O2/c1-9-36(26-14-12-25(13-15-26)35(7)8)29-19-24(11-10-16-34(5)6)18-27(23(29)4)30(37)32-20-28-21(2)17-22(3)33-31(28)38/h17-19,25-26H,9,12-16,20H2,1-8H3,(H,32,37)(H,33,38)
• InChIKey: FBKQAZBLGAMTIF-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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-[[4-(dimethylamino)cyclohexyl]-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-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 70874880) is 3-[[4-(dimethylamino)cyclohexyl]-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-[[4-(dimethylamino)cyclohexyl]-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-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is CCN(c1cc(C#CCN(C)C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.

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

The InChIKey is FBKQAZBLGAMTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-9-36(26-14-12-25(13-15-26)35(7)8)29-19-24(11-10-16-34(5)6)18-27(23(29)4)30(37)32-20-28-21(2)17-22(3)33-31(28)38/h17-19,25-26H,9,12-16,20H2,1-8H3,(H,32,37)(H,33,38).

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

3-[[4-(dimethylamino)cyclohexyl]-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 519.73 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)cyclohexyl]-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 70874880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).