1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C20H28N2O — CID 77096460

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCC1(C)[C@H]2CC=C(CN3CCC(O)(c4cccnc4)CC3)[C@@H]1C2
InChIInChI=1S/C20H28N2O/c1-19(2)16-6-5-15(18(19)12-16)14-22-10-7-20(23,8-11-22)17-4-3-9-21-13-17/h3-5,9,13,16,18,23H,6-8,10-12,14H2,1-2H3/t16-,18-/m0/s1
InChIKeyCLSRVLHCSHQCDE-WMZOPIPTSA-N
MW312.46 g/mol
LogP3.36
Rot. Bonds3

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 77096460) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID77096460
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESCC1(C)[C@H]2CC=C(CN3CCC(O)(c4cccnc4)CC3)[C@@H]1C2
InChIInChI=1S/C20H28N2O/c1-19(2)16-6-5-15(18(19)12-16)14-22-10-7-20(23,8-11-22)17-4-3-9-21-13-17/h3-5,9,13,16,18,23H,6-8,10-12,14H2,1-2H3/t16-,18-/m0/s1
InChIKeyCLSRVLHCSHQCDE-WMZOPIPTSA-N
XLogP3.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 77096460) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol is CC1(C)[C@H]2CC=C(CN3CCC(O)(c4cccnc4)CC3)[C@@H]1C2.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is CLSRVLHCSHQCDE-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28N2O/c1-19(2)16-6-5-15(18(19)12-16)14-22-10-7-20(23,8-11-22)17-4-3-9-21-13-17/h3-5,9,13,16,18,23H,6-8,10-12,14H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 312.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 77096460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).