[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol

C32H53ClN2O — CID 58457836

IUPAC[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(C2CCCC(CO)C2)=C1
InChIInChI=1S/C32H53ClN2O/c1-23(2)31(20-35-16-15-30(32(3,4)22-35)26-11-13-29(33)14-12-26)34-19-24-7-5-9-27(17-24)28-10-6-8-25(18-28)21-36/h7,13,17,23,25-26,28,30-31,34,36H,5-6,8-12,14-16,18-22H2,1-4H3/t25?,26?,28?,30?,31-/m0/s1
InChIKeyLFJNICQNHORXBC-UYZGYWSASA-N
MW517.24 g/mol
LogP7.32
Rot. Bonds9

About [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol

[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol (PubChem CID 58457836) has the molecular formula C32H53ClN2O and a molecular weight of 517.24 g/mol. Its IUPAC name is [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol
PubChem CID58457836
Molecular FormulaC32H53ClN2O
Molecular Weight517.24 g/mol
Exact Mass516.38
IUPAC Name[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(C2CCCC(CO)C2)=C1
InChIInChI=1S/C32H53ClN2O/c1-23(2)31(20-35-16-15-30(32(3,4)22-35)26-11-13-29(33)14-12-26)34-19-24-7-5-9-27(17-24)28-10-6-8-25(18-28)21-36/h7,13,17,23,25-26,28,30-31,34,36H,5-6,8-12,14-16,18-22H2,1-4H3/t25?,26?,28?,30?,31-/m0/s1
InChIKeyLFJNICQNHORXBC-UYZGYWSASA-N
XLogP7.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.24
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol
CID 58457282
[2-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol
CID 58457288
[(1S,3R)-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
CID 58457357
7-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methyl-1,2,3,4,8,8a-hexahydronaphthalen-1-ol
CID 58457381
[2-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methanol
CID 58457402
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-cyclohexyl-5-(methoxymethyl)cyclohexen-1-yl]methyl]-3-methylbutan-2-amine
CID 58457472
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine
CID 58457521
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine
CID 58457559
4-[(2R)-3-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[3-(hydroxymethyl)cyclohexyl]methylamino]propyl]cyclohexen-1-ol
CID 58457593
[3-[2-[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]-1-adamantyl]methanol
CID 58457651
[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol
CID 58457699
2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol
CID 58457722

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol?
The IUPAC name of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol (CID 58457836) is [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol.
What is the SMILES notation for [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol?
The canonical SMILES for [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(C2CCCC(CO)C2)=C1.
What is the InChIKey of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol?
The InChIKey is LFJNICQNHORXBC-UYZGYWSASA-N. The full InChI is InChI=1S/C32H53ClN2O/c1-23(2)31(20-35-16-15-30(32(3,4)22-35)26-11-13-29(33)14-12-26)34-19-24-7-5-9-27(17-24)28-10-6-8-25(18-28)21-36/h7,13,17,23,25-26,28,30-31,34,36H,5-6,8-12,14-16,18-22H2,1-4H3/t25?,26?,28?,30?,31-/m0/s1.
What are the key properties of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol?
[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol has a molecular weight of 517.24 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol is sourced from PubChem (CID 58457836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).