1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol

C26H33NO4 — CID 67581173

IUPAC1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol
SMILESCOc1cccc(CC2(N3CCCCC3)CCC(O)(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C26H33NO4/c1-29-22-7-5-6-20(16-22)18-25(27-14-3-2-4-15-27)10-12-26(28,13-11-25)21-8-9-23-24(17-21)31-19-30-23/h5-9,16-17,28H,2-4,10-15,18-19H2,1H3
InChIKeyMQNQNAJSEWHBEP-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.65
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol

1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol (PubChem CID 67581173) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol
PubChem CID67581173
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol
SMILESCOc1cccc(CC2(N3CCCCC3)CCC(O)(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C26H33NO4/c1-29-22-7-5-6-20(16-22)18-25(27-14-3-2-4-15-27)10-12-26(28,13-11-25)21-8-9-23-24(17-21)31-19-30-23/h5-9,16-17,28H,2-4,10-15,18-19H2,1H3
InChIKeyMQNQNAJSEWHBEP-UHFFFAOYSA-N
XLogP4.65
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[(3,5-difluorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
CID 67581223
1-(1,3-benzodioxol-5-yl)-4-[(2-chlorophenyl)methyl]-4-piperazin-1-ylcyclohexan-1-ol
CID 67581952
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7691995
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
1-[1-(1,3-benzodioxol-5-yl)cyclohexyl]piperidine
CID 165360308
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
1-[(3-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79862440
[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42591966
(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 66694734
2-(3-methoxyphenyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanol
CID 79060564
4-(3-chloro-4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-ol
CID 66764282

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol (CID 67581173) is 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol is COc1cccc(CC2(N3CCCCC3)CCC(O)(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol?
The InChIKey is MQNQNAJSEWHBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-29-22-7-5-6-20(16-22)18-25(27-14-3-2-4-15-27)10-12-26(28,13-11-25)21-8-9-23-24(17-21)31-19-30-23/h5-9,16-17,28H,2-4,10-15,18-19H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol?
1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol has a molecular weight of 423.55 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-ylcyclohexan-1-ol is sourced from PubChem (CID 67581173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).