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

C35H43Cl2N3O — CID 18621102

IUPAC2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
SMILESCc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3C#N)CC4)CC2)cc1.Cl.Cl
InChIInChI=1S/C35H41N3O.2ClH/c1-27-9-11-29(12-10-27)25-37-19-15-28(16-20-37)5-4-8-35(39)32-14-13-30-17-21-38(22-18-31(30)23-32)26-34-7-3-2-6-33(34)24-36;;/h2-3,6-7,9-14,23,28H,4-5,8,15-22,25-26H2,1H3;2*1H
InChIKeyHQHOPWBUQCSGLU-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.58
Rot. Bonds9

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

2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 18621102) has the molecular formula C35H43Cl2N3O and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[[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 Name2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
PubChem CID18621102
Molecular FormulaC35H43Cl2N3O
Molecular Weight592.66 g/mol
Exact Mass591.28
IUPAC Name2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
SMILESCc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3C#N)CC4)CC2)cc1.Cl.Cl
InChIInChI=1S/C35H41N3O.2ClH/c1-27-9-11-29(12-10-27)25-37-19-15-28(16-20-37)5-4-8-35(39)32-14-13-30-17-21-38(22-18-31(30)23-32)26-34-7-3-2-6-33(34)24-36;;/h2-3,6-7,9-14,23,28H,4-5,8,15-22,25-26H2,1H3;2*1H
InChIKeyHQHOPWBUQCSGLU-UHFFFAOYSA-N
XLogP7.58
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile
CID 18621103
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
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
CID 18621093
4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
CID 18620720
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
CID 18620598
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
1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620776
4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
CID 22980148
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620586
ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
CID 18620812

Frequently Asked Questions

What is the IUPAC name of 2-[[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 2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride (CID 18621102) is 2-[[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 2-[[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 2-[[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(Cc3ccccc3C#N)CC4)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-[[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 HQHOPWBUQCSGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O.2ClH/c1-27-9-11-29(12-10-27)25-37-19-15-28(16-20-37)5-4-8-35(39)32-14-13-30-17-21-38(22-18-31(30)23-32)26-34-7-3-2-6-33(34)24-36;;/h2-3,6-7,9-14,23,28H,4-5,8,15-22,25-26H2,1H3;2*1H.
What are the key properties of 2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride?
2-[[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 2-[[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 18621102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).