4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline

C30H40N3O2P — CID 124719306

About 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline

4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline (PubChem CID 124719306) has the molecular formula C30H40N3O2P and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
• PubChem CID: 124719306
• Molecular Formula: C30H40N3O2P
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cccnc1
• InChI: InChI=1S/C30H40N3O2P/c1-22(2)28-18-13-23(3)20-29(28)35-36(34,27-16-14-26(15-17-27)33(4)5)30(24-10-9-19-31-21-24)32-25-11-7-6-8-12-25/h6-12,14-17,19,21-23,28-30,32H,13,18,20H2,1-5H3/t23-,28-,29-,30-,36+/m1/s1
• InChIKey: GQYPRPYTMDPOKN-SSYKQODDSA-N
• XLogP: 7.34
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	7.34
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 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

The IUPAC name of 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline (CID 124719306) is 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline is CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cccnc1.

What is the InChIKey of 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

The InChIKey is GQYPRPYTMDPOKN-SSYKQODDSA-N. The full InChI is InChI=1S/C30H40N3O2P/c1-22(2)28-18-13-23(3)20-29(28)35-36(34,27-16-14-26(15-17-27)33(4)5)30(24-10-9-19-31-21-24)32-25-11-7-6-8-12-25/h6-12,14-17,19,21-23,28-30,32H,13,18,20H2,1-5H3/t23-,28-,29-,30-,36+/m1/s1.

What are the key properties of 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline?

4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 505.64 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 124719306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).