2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

C24H36ClNO — CID 59701308

IUPAC2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESCC1CCN(CC(c2cccc(Cl)c2)C2(O)CCC3CCCCC3C2)CC1
InChIInChI=1S/C24H36ClNO/c1-18-10-13-26(14-11-18)17-23(20-7-4-8-22(25)15-20)24(27)12-9-19-5-2-3-6-21(19)16-24/h4,7-8,15,18-19,21,23,27H,2-3,5-6,9-14,16-17H2,1H3
InChIKeyGWKCCMFQRKBISO-UHFFFAOYSA-N
MW390.01 g/mol
LogP5.88
Rot. Bonds4

About 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol

2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (PubChem CID 59701308) has the molecular formula C24H36ClNO and a molecular weight of 390.01 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
PubChem CID59701308
Molecular FormulaC24H36ClNO
Molecular Weight390.01 g/mol
Exact Mass389.25
IUPAC Name2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
SMILESCC1CCN(CC(c2cccc(Cl)c2)C2(O)CCC3CCCCC3C2)CC1
InChIInChI=1S/C24H36ClNO/c1-18-10-13-26(14-11-18)17-23(20-7-4-8-22(25)15-20)24(27)12-9-19-5-2-3-6-21(19)16-24/h4,7-8,15,18-19,21,23,27H,2-3,5-6,9-14,16-17H2,1H3
InChIKeyGWKCCMFQRKBISO-UHFFFAOYSA-N
XLogP5.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.01
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]cyclohexan-1-ol
CID 59701265
5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol
CID 143036814
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride
CID 68854445
1-[1-(3-chlorophenyl)-2-morpholin-4-ylethyl]cyclohexan-1-ol
CID 11717448
1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11314118
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90992380
1-[2-(3-chlorophenyl)propyl]piperidin-4-ol
CID 86804164
(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol
CID 143037709
1-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-methylpiperazine
CID 83977826

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol (CID 59701308) is 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is CC1CCN(CC(c2cccc(Cl)c2)C2(O)CCC3CCCCC3C2)CC1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
The InChIKey is GWKCCMFQRKBISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClNO/c1-18-10-13-26(14-11-18)17-23(20-7-4-8-22(25)15-20)24(27)12-9-19-5-2-3-6-21(19)16-24/h4,7-8,15,18-19,21,23,27H,2-3,5-6,9-14,16-17H2,1H3.
What are the key properties of 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol?
2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol has a molecular weight of 390.01 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 59701308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).