(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol

C17H24N4O — CID 170108176

IUPAC(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCc1ccc([C@@]2(O)C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)cc1C
InChIInChI=1S/C17H24N4O/c1-11-5-6-14(7-12(11)2)17(22)8-13(3)18-15(9-17)16-10-21(4)20-19-16/h5-7,10,13,15,18,22H,8-9H2,1-4H3/t13-,15-,17-/m0/s1
InChIKeyYVUDRHUURDXADZ-QRTARXTBSA-N
MW300.41 g/mol
LogP2.13
Rot. Bonds2

About (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol

(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (PubChem CID 170108176) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
PubChem CID170108176
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCc1ccc([C@@]2(O)C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)cc1C
InChIInChI=1S/C17H24N4O/c1-11-5-6-14(7-12(11)2)17(22)8-13(3)18-15(9-17)16-10-21(4)20-19-16/h5-7,10,13,15,18,22H,8-9H2,1-4H3/t13-,15-,17-/m0/s1
InChIKeyYVUDRHUURDXADZ-QRTARXTBSA-N
XLogP2.13
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (CID 170108176) is (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is Cc1ccc([C@@]2(O)C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)cc1C.
What is the InChIKey of (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The InChIKey is YVUDRHUURDXADZ-QRTARXTBSA-N. The full InChI is InChI=1S/C17H24N4O/c1-11-5-6-14(7-12(11)2)17(22)8-13(3)18-15(9-17)16-10-21(4)20-19-16/h5-7,10,13,15,18,22H,8-9H2,1-4H3/t13-,15-,17-/m0/s1.
What are the key properties of (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol has a molecular weight of 300.41 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is sourced from PubChem (CID 170108176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).