2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline

C24H38N2O2S — CID 147852794

IUPAC2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCC[C@H]1CCCS(=O)(=O)c1ccc2c(c1)CN(CC1CCCCC1)CC2
InChIInChI=1S/C24H38N2O2S/c1-25-14-5-9-23(25)10-6-16-29(27,28)24-12-11-21-13-15-26(19-22(21)17-24)18-20-7-3-2-4-8-20/h11-12,17,20,23H,2-10,13-16,18-19H2,1H3/t23-/m0/s1
InChIKeyHVDKTFQNHDNQEJ-QHCPKHFHSA-N
MW418.65 g/mol
LogP4.27
Rot. Bonds7

About 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline

2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 147852794) has the molecular formula C24H38N2O2S and a molecular weight of 418.65 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID147852794
Molecular FormulaC24H38N2O2S
Molecular Weight418.65 g/mol
Exact Mass418.27
IUPAC Name2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCC[C@H]1CCCS(=O)(=O)c1ccc2c(c1)CN(CC1CCCCC1)CC2
InChIInChI=1S/C24H38N2O2S/c1-25-14-5-9-23(25)10-6-16-29(27,28)24-12-11-21-13-15-26(19-22(21)17-24)18-20-7-3-2-4-8-20/h11-12,17,20,23H,2-10,13-16,18-19H2,1H3/t23-/m0/s1
InChIKeyHVDKTFQNHDNQEJ-QHCPKHFHSA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclohexylmethyl)-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 68687781
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-(cyclopentylmethyl)-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 171523042
2-[2-(4-fluorophenyl)sulfonylethyl]-1-methylpiperidine
CID 114015298
2-(cyclopentylmethyl)-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 171523168
7-[3-(1-benzylpiperidin-4-yl)propylsulfonyl]-3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 70208116
N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;dihydrochloride
CID 56649780
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
3-[(1-methylpyrrolidin-2-yl)methyl]-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 58627735
7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 120858501
bis((E)-but-2-enedioic acid);1-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 162308727

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 147852794) is 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline is CN1CCC[C@H]1CCCS(=O)(=O)c1ccc2c(c1)CN(CC1CCCCC1)CC2.
What is the InChIKey of 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HVDKTFQNHDNQEJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H38N2O2S/c1-25-14-5-9-23(25)10-6-16-29(27,28)24-12-11-21-13-15-26(19-22(21)17-24)18-20-7-3-2-4-8-20/h11-12,17,20,23H,2-10,13-16,18-19H2,1H3/t23-/m0/s1.
What are the key properties of 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline?
2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 418.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-7-[3-[(2S)-1-methylpyrrolidin-2-yl]propylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 147852794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).