7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine

C33H42N2O2S — CID 70208116

IUPAC7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccccc1CN1CCc2ccc(S(=O)(=O)CCCC3CCN(Cc4ccccc4)CC3)cc2CC1
InChIInChI=1S/C33H42N2O2S/c1-27-8-5-6-12-32(27)26-35-21-17-30-13-14-33(24-31(30)18-22-35)38(36,37)23-7-11-28-15-19-34(20-16-28)25-29-9-3-2-4-10-29/h2-6,8-10,12-14,24,28H,7,11,15-23,25-26H2,1H3
InChIKeyMPTCNKJQCFHKQS-UHFFFAOYSA-N
MW530.78 g/mol
LogP6.06
Rot. Bonds9

About 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine

7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 70208116) has the molecular formula C33H42N2O2S and a molecular weight of 530.78 g/mol. Its IUPAC name is 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID70208116
Molecular FormulaC33H42N2O2S
Molecular Weight530.78 g/mol
Exact Mass530.30
IUPAC Name7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1ccccc1CN1CCc2ccc(S(=O)(=O)CCCC3CCN(Cc4ccccc4)CC3)cc2CC1
InChIInChI=1S/C33H42N2O2S/c1-27-8-5-6-12-32(27)26-35-21-17-30-13-14-33(24-31(30)18-22-35)38(36,37)23-7-11-28-15-19-34(20-16-28)25-29-9-3-2-4-10-29/h2-6,8-10,12-14,24,28H,7,11,15-23,25-26H2,1H3
InChIKeyMPTCNKJQCFHKQS-UHFFFAOYSA-N
XLogP6.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

tert-butyl 4-[3-[(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]propyl]piperidine-1-carboxylate
CID 139834165
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
1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone
CID 70203425
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
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
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
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
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-[(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
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
1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18621108

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 70208116) is 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine is Cc1ccccc1CN1CCc2ccc(S(=O)(=O)CCCC3CCN(Cc4ccccc4)CC3)cc2CC1.
What is the InChIKey of 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is MPTCNKJQCFHKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2S/c1-27-8-5-6-12-32(27)26-35-21-17-30-13-14-33(24-31(30)18-22-35)38(36,37)23-7-11-28-15-19-34(20-16-28)25-29-9-3-2-4-10-29/h2-6,8-10,12-14,24,28H,7,11,15-23,25-26H2,1H3.
What are the key properties of 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 530.78 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 70208116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).