5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide

C37H55N5O3 — CID 90143672

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

5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide (PubChem CID 90143672) has the molecular formula C37H55N5O3 and a molecular weight of 617.88 g/mol. Its IUPAC name is 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide
• PubChem CID: 90143672
• Molecular Formula: C37H55N5O3
• Molecular Weight: 617.88 g/mol
• Exact Mass: 617.43
• IUPAC Name: 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide
• SMILES: CCN(c1cc(C#CCN2CCCCCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1
• InChI: InChI=1S/C37H55N5O3/c1-7-42(32-16-14-31(15-17-32)40(5)21-22-45-6)35-25-30(13-12-20-41-18-10-8-9-11-19-41)24-33(29(35)4)36(43)38-26-34-27(2)23-28(3)39-37(34)44/h23-25,31-32H,7-11,14-22,26H2,1-6H3,(H,38,43)(H,39,44)
• InChIKey: XXMFWUINLLZROZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.88
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
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 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide?

The IUPAC name of 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide (CID 90143672) is 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide.

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

The canonical SMILES for 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide is CCN(c1cc(C#CCN2CCCCCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1.

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

The InChIKey is XXMFWUINLLZROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O3/c1-7-42(32-16-14-31(15-17-32)40(5)21-22-45-6)35-25-30(13-12-20-41-18-10-8-9-11-19-41)24-33(29(35)4)36(43)38-26-34-27(2)23-28(3)39-37(34)44/h23-25,31-32H,7-11,14-22,26H2,1-6H3,(H,38,43)(H,39,44).

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

5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide has a molecular weight of 617.88 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide is sourced from PubChem (CID 90143672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).