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

C34H49N5O3 — CID 123923674

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

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide (PubChem CID 123923674) has the molecular formula C34H49N5O3 and a molecular weight of 575.80 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide
• PubChem CID: 123923674
• Molecular Formula: C34H49N5O3
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.38
• IUPAC Name: 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide
• SMILES: CCN(c1cc(C#CCN2CCCC(O)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
• InChI: InChI=1S/C34H49N5O3/c1-7-39(28-14-12-27(13-15-28)37(5)6)32-20-26(10-8-16-38-17-9-11-29(40)22-38)19-30(25(32)4)33(41)35-21-31-23(2)18-24(3)36-34(31)42/h18-20,27-29,40H,7,9,11-17,21-22H2,1-6H3,(H,35,41)(H,36,42)
• InChIKey: JNXXPFMLDKRGJS-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide (CID 123923674) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide.

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

The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide is CCN(c1cc(C#CCN2CCCC(O)C2)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]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide?

The InChIKey is JNXXPFMLDKRGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O3/c1-7-39(28-14-12-27(13-15-28)37(5)6)32-20-26(10-8-16-38-17-9-11-29(40)22-38)19-30(25(32)4)33(41)35-21-31-23(2)18-24(3)36-34(31)42/h18-20,27-29,40H,7,9,11-17,21-22H2,1-6H3,(H,35,41)(H,36,42).

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

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide has a molecular weight of 575.80 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide is sourced from PubChem (CID 123923674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).