(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one

C31H45NO2 — CID 143524650

IUPAC(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one
SMILESCC1C=CC(C2CCN(C(=O)[C@H](CC(O)C3C=CC=C(C4C=CCCC4)C3)C(C)C)CC2)=CC1
InChIInChI=1S/C31H45NO2/c1-22(2)29(21-30(33)28-11-7-10-27(20-28)24-8-5-4-6-9-24)31(34)32-18-16-26(17-19-32)25-14-12-23(3)13-15-25/h5,7-8,10-12,14-15,22-24,26,28-30,33H,4,6,9,13,16-21H2,1-3H3/t23?,24?,28?,29-,30?/m1/s1
InChIKeyHQLZVCUQWQYIGS-KORPYHNISA-N
MW463.71 g/mol
LogP6.63
Rot. Bonds7

About (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one

(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one (PubChem CID 143524650) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one.

Molecular Properties

Compound Name(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one
PubChem CID143524650
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one
SMILESCC1C=CC(C2CCN(C(=O)[C@H](CC(O)C3C=CC=C(C4C=CCCC4)C3)C(C)C)CC2)=CC1
InChIInChI=1S/C31H45NO2/c1-22(2)29(21-30(33)28-11-7-10-27(20-28)24-8-5-4-6-9-24)31(34)32-18-16-26(17-19-32)25-14-12-23(3)13-15-25/h5,7-8,10-12,14-15,22-24,26,28-30,33H,4,6,9,13,16-21H2,1-3H3/t23?,24?,28?,29-,30?/m1/s1
InChIKeyHQLZVCUQWQYIGS-KORPYHNISA-N
XLogP6.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one with MolForge

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Related Compounds

(2R)-6-(2-cyclohex-2-en-1-ylcyclohexen-1-yl)-1-[4-(4-fluorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-6-hydroxy-2-propan-2-ylhexan-1-one
CID 143525057
(5-butyl-6-methylcyclohex-3-en-1-yl)-[4-[[(1R,6R)-6-ethyl-4-hydroxycyclohex-2-en-1-yl]methyl]piperidin-1-yl]methanone
CID 68340980
(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one
CID 143524501
1-(4-Hydroxypiperidin-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)hexan-1-one
CID 169232114
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-piperidin-1-ylpropan-1-one
CID 10852983
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 38030146
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 38030151
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 85500844
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 85500845

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one?
The IUPAC name of (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one (CID 143524650) is (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one.
What is the SMILES notation for (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one?
The canonical SMILES for (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one is CC1C=CC(C2CCN(C(=O)[C@H](CC(O)C3C=CC=C(C4C=CCCC4)C3)C(C)C)CC2)=CC1.
What is the InChIKey of (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one?
The InChIKey is HQLZVCUQWQYIGS-KORPYHNISA-N. The full InChI is InChI=1S/C31H45NO2/c1-22(2)29(21-30(33)28-11-7-10-27(20-28)24-8-5-4-6-9-24)31(34)32-18-16-26(17-19-32)25-14-12-23(3)13-15-25/h5,7-8,10-12,14-15,22-24,26,28-30,33H,4,6,9,13,16-21H2,1-3H3/t23?,24?,28?,29-,30?/m1/s1.
What are the key properties of (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one?
(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one has a molecular weight of 463.71 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one is sourced from PubChem (CID 143524650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).