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

C31H52N2O — CID 51444902

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

(4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol (PubChem CID 51444902) has the molecular formula C31H52N2O and a molecular weight of 468.77 g/mol. Its IUPAC name is (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol.

Molecular Properties

• Compound Name: (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
• PubChem CID: 51444902
• Molecular Formula: C31H52N2O
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.41
• IUPAC Name: (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol
• SMILES: CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1
• InChI: 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-/m0/s1
• InChIKey: GCGPCCBFTOUOSH-QVCLBHBZSA-N
• XLogP: 7.80
• TPSA: 36.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?

The IUPAC name of (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol (CID 51444902) is (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol.

What is the SMILES notation for (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?

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

The InChIKey is GCGPCCBFTOUOSH-QVCLBHBZSA-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-/m0/s1.

What are the key properties of (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol?

(4S,8R,12S)-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 (4S,8R,12S)-4,8,12,16-tetramethyl-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]heptadec-2-yn-4-ol is sourced from PubChem (CID 51444902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).