(S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol

C24H35N2O3P — CID 98376985

About (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol

(S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol (PubChem CID 98376985) has the molecular formula C24H35N2O3P and a molecular weight of 430.53 g/mol. Its IUPAC name is (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol.

Molecular Properties

• Compound Name: (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
• PubChem CID: 98376985
• Molecular Formula: C24H35N2O3P
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.24
• IUPAC Name: (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccncc1
• InChI: InChI=1S/C24H35N2O3P/c1-17(2)22-11-6-18(3)16-23(22)29-30(28,24(27)19-12-14-25-15-13-19)21-9-7-20(8-10-21)26(4)5/h7-10,12-15,17-18,22-24,27H,6,11,16H2,1-5H3/t18-,22-,23-,24+,30-/m1/s1
• InChIKey: HUQRNDUHICMJEI-VWWWFFDPSA-N
• XLogP: 5.22
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?

The IUPAC name of (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol (CID 98376985) is (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol.

What is the SMILES notation for (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?

The canonical SMILES for (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccncc1.

What is the InChIKey of (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?

The InChIKey is HUQRNDUHICMJEI-VWWWFFDPSA-N. The full InChI is InChI=1S/C24H35N2O3P/c1-17(2)22-11-6-18(3)16-23(22)29-30(28,24(27)19-12-14-25-15-13-19)21-9-7-20(8-10-21)26(4)5/h7-10,12-15,17-18,22-24,27H,6,11,16H2,1-5H3/t18-,22-,23-,24+,30-/m1/s1.

What are the key properties of (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?

(S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol has a molecular weight of 430.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol is sourced from PubChem (CID 98376985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).