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

C35H44Cl2N2O3 — CID 18621055

IUPACmethyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3)CC4)CC2)cc1.Cl.Cl
InChIInChI=1S/C35H42N2O3.2ClH/c1-40-35(39)31-12-10-29(11-13-31)26-36-20-16-27(17-21-36)8-5-9-34(38)33-15-14-30-18-22-37(23-19-32(30)24-33)25-28-6-3-2-4-7-28;;/h2-4,6-7,10-15,24,27H,5,8-9,16-23,25-26H2,1H3;2*1H
InChIKeyRTOIATIOJXCCLG-UHFFFAOYSA-N
MW611.65 g/mol
LogP7.18
Rot. Bonds10

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

methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride (PubChem CID 18621055) has the molecular formula C35H44Cl2N2O3 and a molecular weight of 611.65 g/mol. Its IUPAC name is methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
PubChem CID18621055
Molecular FormulaC35H44Cl2N2O3
Molecular Weight611.65 g/mol
Exact Mass610.27
IUPAC Namemethyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3)CC4)CC2)cc1.Cl.Cl
InChIInChI=1S/C35H42N2O3.2ClH/c1-40-35(39)31-12-10-29(11-13-31)26-36-20-16-27(17-21-36)8-5-9-34(38)33-15-14-30-18-22-37(23-19-32(30)24-33)25-28-6-3-2-4-7-28;;/h2-4,6-7,10-15,24,27H,5,8-9,16-23,25-26H2,1H3;2*1H
InChIKeyRTOIATIOJXCCLG-UHFFFAOYSA-N
XLogP7.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride with MolForge

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Related Compounds

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
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
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
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
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
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
2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
CID 70026664
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-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
CID 22980148
2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile
CID 18621103
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
The IUPAC name of 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) is methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
The canonical SMILES for methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride is COC(=O)c1ccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CCN(Cc3ccccc3)CC4)CC2)cc1.Cl.Cl.
What is the InChIKey of methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
The InChIKey is RTOIATIOJXCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3.2ClH/c1-40-35(39)31-12-10-29(11-13-31)26-36-20-16-27(17-21-36)8-5-9-34(38)33-15-14-30-18-22-37(23-19-32(30)24-33)25-28-6-3-2-4-7-28;;/h2-4,6-7,10-15,24,27H,5,8-9,16-23,25-26H2,1H3;2*1H.
What are the key properties of methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride has a molecular weight of 611.65 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride is sourced from PubChem (CID 18621055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).