1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol

C24H31NO3 — CID 70163279

IUPAC1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCc1ccc(CC2(O)CCN(CO)CC2)cc1.Oc1ccc2c(c1)C1CC1C2
InChIInChI=1S/C14H21NO2.C10H10O/c1-12-2-4-13(5-3-12)10-14(17)6-8-15(11-16)9-7-14;11-8-2-1-6-3-7-4-9(7)10(6)5-8/h2-5,16-17H,6-11H2,1H3;1-2,5,7,9,11H,3-4H2
InChIKeyUDSHCXOHMFTJCF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.37
Rot. Bonds3

About 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol

1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol (PubChem CID 70163279) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol
PubChem CID70163279
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCc1ccc(CC2(O)CCN(CO)CC2)cc1.Oc1ccc2c(c1)C1CC1C2
InChIInChI=1S/C14H21NO2.C10H10O/c1-12-2-4-13(5-3-12)10-14(17)6-8-15(11-16)9-7-14;11-8-2-1-6-3-7-4-9(7)10(6)5-8/h2-5,16-17H,6-11H2,1H3;1-2,5,7,9,11H,3-4H2
InChIKeyUDSHCXOHMFTJCF-UHFFFAOYSA-N
XLogP3.37
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The IUPAC name of 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol (CID 70163279) is 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol is Cc1ccc(CC2(O)CCN(CO)CC2)cc1.Oc1ccc2c(c1)C1CC1C2.
What is the InChIKey of 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The InChIKey is UDSHCXOHMFTJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C10H10O/c1-12-2-4-13(5-3-12)10-14(17)6-8-15(11-16)9-7-14;11-8-2-1-6-3-7-4-9(7)10(6)5-8/h2-5,16-17H,6-11H2,1H3;1-2,5,7,9,11H,3-4H2.
What are the key properties of 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol?
1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol has a molecular weight of 381.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1a,6,6a-tetrahydrocyclopropa[a]inden-3-ol;1-(hydroxymethyl)-4-[(4-methylphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 70163279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).