3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride

C35H43Cl2N3O — CID 18621036

About 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride

3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 18621036) has the molecular formula C35H43Cl2N3O and a molecular weight of 592.66 g/mol. Its IUPAC name is 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
• PubChem CID: 18621036
• Molecular Formula: C35H43Cl2N3O
• Molecular Weight: 592.66 g/mol
• Exact Mass: 591.28
• IUPAC Name: 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
• SMILES: Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3cccc(C#N)c3)CC4)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C35H41N3O.2ClH/c1-27-8-10-29(11-9-27)25-37-18-14-28(15-19-37)4-3-7-35(39)34-13-12-32-16-20-38(21-17-33(32)23-34)26-31-6-2-5-30(22-31)24-36;;/h2,5-6,8-13,22-23,28H,3-4,7,14-21,25-26H2,1H3;2*1H
• InChIKey: BYXWGCZAIQEOJN-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride?

The IUPAC name of 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride (CID 18621036) is 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride.

What is the SMILES notation for 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride?

The canonical SMILES for 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride is Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3cccc(C#N)c3)CC4)CC2)cc1.Cl.Cl.

What is the InChIKey of 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride?

The InChIKey is BYXWGCZAIQEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O.2ClH/c1-27-8-10-29(11-9-27)25-37-18-14-28(15-19-37)4-3-7-35(39)34-13-12-32-16-20-38(21-17-33(32)23-34)26-31-6-2-5-30(22-31)24-36;;/h2,5-6,8-13,22-23,28H,3-4,7,14-21,25-26H2,1H3;2*1H.

What are the key properties of 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride?

3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride has a molecular weight of 592.66 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 18621036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).