4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide

C31H29N3O2 — CID 170205550

About 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide

4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide (PubChem CID 170205550) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide
• PubChem CID: 170205550
• Molecular Formula: C31H29N3O2
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide
• SMILES: CC(C)(O)C#Cc1ccc2c(c1)-n1cccc1C(NC(=O)c1cc(Cc3ccccc3)ccn1)CC2
• InChI: InChI=1S/C31H29N3O2/c1-31(2,36)16-14-23-10-11-25-12-13-26(28-9-6-18-34(28)29(25)21-23)33-30(35)27-20-24(15-17-32-27)19-22-7-4-3-5-8-22/h3-11,15,17-18,20-21,26,36H,12-13,19H2,1-2H3,(H,33,35)
• InChIKey: QFNOOGJYPFCYMU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide?

The IUPAC name of 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide (CID 170205550) is 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-n1cccc1C(NC(=O)c1cc(Cc3ccccc3)ccn1)CC2.

What is the InChIKey of 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide?

The InChIKey is QFNOOGJYPFCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-31(2,36)16-14-23-10-11-25-12-13-26(28-9-6-18-34(28)29(25)21-23)33-30(35)27-20-24(15-17-32-27)19-22-7-4-3-5-8-22/h3-11,15,17-18,20-21,26,36H,12-13,19H2,1-2H3,(H,33,35).

What are the key properties of 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide?

4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-pyrrolo[1,2-a][1]benzazepin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170205550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).