N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride

C32H37ClN6O — CID 44534559

About N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride

N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride (PubChem CID 44534559) has the molecular formula C32H37ClN6O and a molecular weight of 557.14 g/mol. Its IUPAC name is N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride
• PubChem CID: 44534559
• Molecular Formula: C32H37ClN6O
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride
• SMILES: Cl.O=C(NC1CCC(CCN2CCc3ccc(-c4cnccn4)cc3CC2)CC1)c1cccc(-n2cccn2)c1
• InChI: InChI=1S/C32H36N6O.ClH/c39-32(28-3-1-4-30(22-28)38-17-2-14-35-38)36-29-9-5-24(6-10-29)11-18-37-19-12-25-7-8-27(21-26(25)13-20-37)31-23-33-15-16-34-31;/h1-4,7-8,14-17,21-24,29H,5-6,9-13,18-20H2,(H,36,39);1H
• InChIKey: QUROFXOETIUEGX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride?

The IUPAC name of N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride (CID 44534559) is N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride.

What is the SMILES notation for N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride?

The canonical SMILES for N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride is Cl.O=C(NC1CCC(CCN2CCc3ccc(-c4cnccn4)cc3CC2)CC1)c1cccc(-n2cccn2)c1.

What is the InChIKey of N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride?

The InChIKey is QUROFXOETIUEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O.ClH/c39-32(28-3-1-4-30(22-28)38-17-2-14-35-38)36-29-9-5-24(6-10-29)11-18-37-19-12-25-7-8-27(21-26(25)13-20-37)31-23-33-15-16-34-31;/h1-4,7-8,14-17,21-24,29H,5-6,9-13,18-20H2,(H,36,39);1H.

What are the key properties of N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride?

N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride has a molecular weight of 557.14 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 44534559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).