2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C20H37N3O2S — CID 166020088

IUPAC2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCS(=O)(=O)C1CCC(C2CNCC(N3CCC4CCCCC4C3)N2)CC1
InChIInChI=1S/C20H37N3O2S/c1-26(24,25)18-8-6-16(7-9-18)19-12-21-13-20(22-19)23-11-10-15-4-2-3-5-17(15)14-23/h15-22H,2-14H2,1H3
InChIKeyXRCYLRLBRGWOHJ-UHFFFAOYSA-N
MW383.60 g/mol
LogP1.99
Rot. Bonds3

About 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 166020088) has the molecular formula C20H37N3O2S and a molecular weight of 383.60 g/mol. Its IUPAC name is 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID166020088
Molecular FormulaC20H37N3O2S
Molecular Weight383.60 g/mol
Exact Mass383.26
IUPAC Name2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCS(=O)(=O)C1CCC(C2CNCC(N3CCC4CCCCC4C3)N2)CC1
InChIInChI=1S/C20H37N3O2S/c1-26(24,25)18-8-6-16(7-9-18)19-12-21-13-20(22-19)23-11-10-15-4-2-3-5-17(15)14-23/h15-22H,2-14H2,1H3
InChIKeyXRCYLRLBRGWOHJ-UHFFFAOYSA-N
XLogP1.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-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-(2-methylpropoxy)-6-(4-methylsulfonylcyclohexyl)piperazine
CID 156650313
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridine
CID 174254571
1-cyclohexyl-4-methylsulfonylpiperidine
CID 121183047
N-[(5-fluoropiperidin-2-yl)methyl]-6-(4-methylsulfonylcyclohexyl)piperazin-2-amine
CID 156650287
2-(4-methylsulfonylcyclohexyl)-6-[(5-methylthiolan-2-yl)methoxy]piperazine
CID 166020009
3-(azetidin-3-yl)-1-cyclopropylpiperidine;hydrochloride
CID 166507443
N-cyclohexyl-6-(4-methylsulfonylcyclohexyl)piperidin-2-amine
CID 166020005
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
5-cyclopentyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 130578140
(2R,6S)-2-cyclopropyl-6-methylpiperazine
CID 134446331
(3S)-3-methylsulfonylpiperidine;hydrochloride
CID 122170301
2-(5-methylpiperidin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115560129

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 166020088) is 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CS(=O)(=O)C1CCC(C2CNCC(N3CCC4CCCCC4C3)N2)CC1.
What is the InChIKey of 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is XRCYLRLBRGWOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2S/c1-26(24,25)18-8-6-16(7-9-18)19-12-21-13-20(22-19)23-11-10-15-4-2-3-5-17(15)14-23/h15-22H,2-14H2,1H3.
What are the key properties of 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 383.60 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylsulfonylcyclohexyl)piperazin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 166020088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).