N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C27H34N4O2 — CID 11640884

About N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 11640884) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 11640884
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: COc1cccc2c1CCN(CCC1CCC(NC(=O)c3c[nH]c4ncccc34)CC1)CC2
• InChI: InChI=1S/C27H34N4O2/c1-33-25-6-2-4-20-12-16-31(17-13-22(20)25)15-11-19-7-9-21(10-8-19)30-27(32)24-18-29-26-23(24)5-3-14-28-26/h2-6,14,18-19,21H,7-13,15-17H2,1H3,(H,28,29)(H,30,32)
• InChIKey: NXNAYEOSELWXTF-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 11640884) is N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is COc1cccc2c1CCN(CCC1CCC(NC(=O)c3c[nH]c4ncccc34)CC1)CC2.

What is the InChIKey of N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is NXNAYEOSELWXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-33-25-6-2-4-20-12-16-31(17-13-22(20)25)15-11-19-7-9-21(10-8-19)30-27(32)24-18-29-26-23(24)5-3-14-28-26/h2-6,14,18-19,21H,7-13,15-17H2,1H3,(H,28,29)(H,30,32).

What are the key properties of N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 11640884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).