2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C34H43N3O2 — CID 11663671

About 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 11663671) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
• PubChem CID: 11663671
• Molecular Formula: C34H43N3O2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.34
• IUPAC Name: 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
• SMILES: Cc1ccc2c(C(=O)NC3CCC(CCN4CCc5ccc(C(=O)C(C)C)cc5CC4)CC3)ccc(C)c2n1
• InChI: InChI=1S/C34H43N3O2/c1-22(2)33(38)28-10-9-26-16-19-37(20-17-27(26)21-28)18-15-25-7-11-29(12-8-25)36-34(39)31-13-5-23(3)32-30(31)14-6-24(4)35-32/h5-6,9-10,13-14,21-22,25,29H,7-8,11-12,15-20H2,1-4H3,(H,36,39)
• InChIKey: KLFMLXHESUDFNN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

The IUPAC name of 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 11663671) is 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

What is the SMILES notation for 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

The canonical SMILES for 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is Cc1ccc2c(C(=O)NC3CCC(CCN4CCc5ccc(C(=O)C(C)C)cc5CC4)CC3)ccc(C)c2n1.

What is the InChIKey of 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

The InChIKey is KLFMLXHESUDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-22(2)33(38)28-10-9-26-16-19-37(20-17-27(26)21-28)18-15-25-7-11-29(12-8-25)36-34(39)31-13-5-23(3)32-30(31)14-6-24(4)35-32/h5-6,9-10,13-14,21-22,25,29H,7-8,11-12,15-20H2,1-4H3,(H,36,39).

What are the key properties of 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?

2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 525.74 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 11663671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).