[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate

C32H41N3O3S — CID 123523334

IUPAC[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate
SMILESCCN(Cc1ccccc1)Cc1ccc(CN2CCc3ccc(OS(=O)(=O)NC4CCCCC4)cc3C2)cc1
InChIInChI=1S/C32H41N3O3S/c1-2-34(22-26-9-5-3-6-10-26)23-27-13-15-28(16-14-27)24-35-20-19-29-17-18-32(21-30(29)25-35)38-39(36,37)33-31-11-7-4-8-12-31/h3,5-6,9-10,13-18,21,31,33H,2,4,7-8,11-12,19-20,22-25H2,1H3
InChIKeyWFOMDDBUJIJTCL-UHFFFAOYSA-N
MW547.77 g/mol
LogP5.81
Rot. Bonds11

About [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate

[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate (PubChem CID 123523334) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate.

Molecular Properties

Compound Name[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate
PubChem CID123523334
Molecular FormulaC32H41N3O3S
Molecular Weight547.77 g/mol
Exact Mass547.29
IUPAC Name[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate
SMILESCCN(Cc1ccccc1)Cc1ccc(CN2CCc3ccc(OS(=O)(=O)NC4CCCCC4)cc3C2)cc1
InChIInChI=1S/C32H41N3O3S/c1-2-34(22-26-9-5-3-6-10-26)23-27-13-15-28(16-14-27)24-35-20-19-29-17-18-32(21-30(29)25-35)38-39(36,37)33-31-11-7-4-8-12-31/h3,5-6,9-10,13-18,21,31,33H,2,4,7-8,11-12,19-20,22-25H2,1H3
InChIKeyWFOMDDBUJIJTCL-UHFFFAOYSA-N
XLogP5.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate with MolForge

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Related Compounds

2-[4-[[benzyl(ethyl)amino]methyl]phenyl]sulfanyl-7-sulfinamoyloxy-3,4-dihydro-1H-isoquinoline
CID 144791961
N-benzyl-N-methylethanamine;cyclohexylsulfamic acid
CID 173258331
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline;ethane
CID 145118805
2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
CID 154873216
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
2-benzyl-7-[2-(2,3-dihydroindol-1-yl)ethoxy]-3,4-dihydro-1H-isoquinoline
CID 141038257
1-[4-[[6-(cyclobutylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N-methylmethanamine
CID 166719003
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-benzyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 23298431
1-benzyl-4-(dimethylsulfamoylamino)piperidine
CID 11044707
(1-benzyl-2,3-dihydroindol-5-yl) N-cyclooctylcarbamate
CID 46866348

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate?
The IUPAC name of [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate (CID 123523334) is [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate.
What is the SMILES notation for [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate?
The canonical SMILES for [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate is CCN(Cc1ccccc1)Cc1ccc(CN2CCc3ccc(OS(=O)(=O)NC4CCCCC4)cc3C2)cc1.
What is the InChIKey of [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate?
The InChIKey is WFOMDDBUJIJTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-2-34(22-26-9-5-3-6-10-26)23-27-13-15-28(16-14-27)24-35-20-19-29-17-18-32(21-30(29)25-35)38-39(36,37)33-31-11-7-4-8-12-31/h3,5-6,9-10,13-18,21,31,33H,2,4,7-8,11-12,19-20,22-25H2,1H3.
What are the key properties of [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate?
[2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate has a molecular weight of 547.77 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[benzyl(ethyl)amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl] N-cyclohexylsulfamate is sourced from PubChem (CID 123523334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).