4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride

C35H44Cl2N2O3 — CID 139815073

About 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride

4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride (PubChem CID 139815073) has the molecular formula C35H44Cl2N2O3 and a molecular weight of 611.65 g/mol. Its IUPAC name is 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride
• PubChem CID: 139815073
• Molecular Formula: C35H44Cl2N2O3
• Molecular Weight: 611.65 g/mol
• Exact Mass: 610.27
• IUPAC Name: 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride
• SMILES: Cc1cc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3)CC4)CC2)ccc1C(=O)O.Cl.Cl
• InChI: InChI=1S/C35H42N2O3.2ClH/c1-26-22-29(10-13-33(26)35(39)40)25-36-18-14-27(15-19-36)8-5-9-34(38)32-12-11-30-16-20-37(21-17-31(30)23-32)24-28-6-3-2-4-7-28;;/h2-4,6-7,10-13,22-23,27H,5,8-9,14-21,24-25H2,1H3,(H,39,40);2*1H
• InChIKey: VIUWTALBLBIYNM-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride?

The IUPAC name of 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride (CID 139815073) is 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride.

What is the SMILES notation for 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride?

The canonical SMILES for 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride is Cc1cc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3)CC4)CC2)ccc1C(=O)O.Cl.Cl.

What is the InChIKey of 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride?

The InChIKey is VIUWTALBLBIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3.2ClH/c1-26-22-29(10-13-33(26)35(39)40)25-36-18-14-27(15-19-36)8-5-9-34(38)32-12-11-30-16-20-37(21-17-31(30)23-32)24-28-6-3-2-4-7-28;;/h2-4,6-7,10-13,22-23,27H,5,8-9,14-21,24-25H2,1H3,(H,39,40);2*1H.

What are the key properties of 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride?

4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride has a molecular weight of 611.65 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride is sourced from PubChem (CID 139815073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).