(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol

C18H25NO — CID 831838

IUPAC(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
SMILESCC(C)[C@@](O)(C#CCN1CCCCC1)c1ccccc1
InChIInChI=1S/C18H25NO/c1-16(2)18(20,17-10-5-3-6-11-17)12-9-15-19-13-7-4-8-14-19/h3,5-6,10-11,16,20H,4,7-8,13-15H2,1-2H3/t18-/m0/s1
InChIKeyZQZCEFRXCKAXHR-SFHVURJKSA-N
MW271.40 g/mol
LogP3.02
Rot. Bonds3

About (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol

(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol (PubChem CID 831838) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
PubChem CID831838
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
SMILESCC(C)[C@@](O)(C#CCN1CCCCC1)c1ccccc1
InChIInChI=1S/C18H25NO/c1-16(2)18(20,17-10-5-3-6-11-17)12-9-15-19-13-7-4-8-14-19/h3,5-6,10-11,16,20H,4,7-8,13-15H2,1-2H3/t18-/m0/s1
InChIKeyZQZCEFRXCKAXHR-SFHVURJKSA-N
XLogP3.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol?
The IUPAC name of (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol (CID 831838) is (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol.
What is the SMILES notation for (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol?
The canonical SMILES for (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol is CC(C)[C@@](O)(C#CCN1CCCCC1)c1ccccc1.
What is the InChIKey of (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol?
The InChIKey is ZQZCEFRXCKAXHR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO/c1-16(2)18(20,17-10-5-3-6-11-17)12-9-15-19-13-7-4-8-14-19/h3,5-6,10-11,16,20H,4,7-8,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol?
(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol has a molecular weight of 271.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol is sourced from PubChem (CID 831838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).