N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide

C30H40N4O3 — CID 11577574

About N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide

N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 11577574) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide
• PubChem CID: 11577574
• Molecular Formula: C30H40N4O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.31
• IUPAC Name: N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide
• SMILES: CC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)CNC(=O)c3cccnc3)CC1)CC2
• InChI: InChI=1S/C30H40N4O3/c1-21(2)29(36)25-8-7-23-12-16-34(17-13-24(23)18-25)15-11-22-5-9-27(10-6-22)33-28(35)20-32-30(37)26-4-3-14-31-19-26/h3-4,7-8,14,18-19,21-22,27H,5-6,9-13,15-17,20H2,1-2H3,(H,32,37)(H,33,35)
• InChIKey: HGIFWNWFNLJHHU-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide (CID 11577574) is N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide is CC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)CNC(=O)c3cccnc3)CC1)CC2.

What is the InChIKey of N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide?

The InChIKey is HGIFWNWFNLJHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-21(2)29(36)25-8-7-23-12-16-34(17-13-24(23)18-25)15-11-22-5-9-27(10-6-22)33-28(35)20-32-30(37)26-4-3-14-31-19-26/h3-4,7-8,14,18-19,21-22,27H,5-6,9-13,15-17,20H2,1-2H3,(H,32,37)(H,33,35).

What are the key properties of N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide?

N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 11577574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).