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

C35H41N3O — CID 18621103

IUPAC2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile
SMILESCc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3C#N)CC4)CC2)cc1
InChIInChI=1S/C35H41N3O/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
InChIKeyODFRCZFXTZRWAF-UHFFFAOYSA-N
MW519.73 g/mol
LogP6.73
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

2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile (PubChem CID 18621103) has the molecular formula C35H41N3O and a molecular weight of 519.73 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.

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
PubChem CID18621103
Molecular FormulaC35H41N3O
Molecular Weight519.73 g/mol
Exact Mass519.32
IUPAC Name2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile
SMILESCc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3C#N)CC4)CC2)cc1
InChIInChI=1S/C35H41N3O/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
InChIKeyODFRCZFXTZRWAF-UHFFFAOYSA-N
XLogP6.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 56.73
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;dihydrochloride
CID 18621102
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-[(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-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-[(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-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
CID 22980148
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
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
2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
CID 18621001
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 70207320

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?
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 (CID 18621103) is 2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile.
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?
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 is Cc1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3C#N)CC4)CC2)cc1.
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?
The InChIKey is ODFRCZFXTZRWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O/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.
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?
2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile has a molecular weight of 519.73 g/mol, XLogP of 6.73, 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 is sourced from PubChem (CID 18621103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).