(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol

C31H52N2O — CID 25427498

IUPAC(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
SMILESCC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C31H52N2O/c1-26(2)13-8-14-27(3)15-9-16-28(4)17-10-20-31(5,34)21-12-24-33-23-7-6-19-30(33)29-18-11-22-32-25-29/h11,18,22,25-28,30,34H,6-10,13-17,19-20,23-24H2,1-5H3/t27-,28+,30-,31-/m1/s1
InChIKeyGCGPCCBFTOUOSH-UVXOPOLESA-N
MW468.77 g/mol
LogP7.80
Rot. Bonds14

About (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol

(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol (PubChem CID 25427498) has the molecular formula C31H52N2O and a molecular weight of 468.77 g/mol. Its IUPAC name is (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol.

Molecular Properties

Compound Name(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
PubChem CID25427498
Molecular FormulaC31H52N2O
Molecular Weight468.77 g/mol
Exact Mass468.41
IUPAC Name(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
SMILESCC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C31H52N2O/c1-26(2)13-8-14-27(3)15-9-16-28(4)17-10-20-31(5,34)21-12-24-33-23-7-6-19-30(33)29-18-11-22-32-25-29/h11,18,22,25-28,30,34H,6-10,13-17,19-20,23-24H2,1-5H3/t27-,28+,30-,31-/m1/s1
InChIKeyGCGPCCBFTOUOSH-UVXOPOLESA-N
XLogP7.80
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
CID 51444902
(4R)-4,7-dimethyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7070083
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 7069917
(4S)-4-methyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]oct-2-yn-4-ol
CID 11870940
(4R)-8-methoxy-4,8-dimethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]non-2-yn-4-ol
CID 11870956
(3S)-3-methyl-1-phenyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11870992
(4R)-4-methyl-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]oct-7-en-2-yn-4-ol
CID 7327608
(3S)-2,3-dimethyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-1-en-4-yn-3-ol
CID 11870936
(3S)-1-(4-methoxyphenyl)-3-methyl-6-[(2R)-2-pyridin-3-ylpiperidin-1-yl]hex-4-yn-3-ol
CID 11871006
1,1-diphenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 7069904
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
CID 4837486
2-(2-bicyclo[2.2.1]hept-5-enyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pent-3-yn-2-ol
CID 4966714

Frequently Asked Questions

What is the IUPAC name of (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?
The IUPAC name of (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol (CID 25427498) is (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol.
What is the SMILES notation for (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?
The canonical SMILES for (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol is CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?
The InChIKey is GCGPCCBFTOUOSH-UVXOPOLESA-N. The full InChI is InChI=1S/C31H52N2O/c1-26(2)13-8-14-27(3)15-9-16-28(4)17-10-20-31(5,34)21-12-24-33-23-7-6-19-30(33)29-18-11-22-32-25-29/h11,18,22,25-28,30,34H,6-10,13-17,19-20,23-24H2,1-5H3/t27-,28+,30-,31-/m1/s1.
What are the key properties of (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?
(4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol has a molecular weight of 468.77 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,12R)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol is sourced from PubChem (CID 25427498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).