3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C46H54N3O7P — CID 11297296

About 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 11297296) has the molecular formula C46H54N3O7P and a molecular weight of 791.93 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 11297296
• Molecular Formula: C46H54N3O7P
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.37
• IUPAC Name: 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3ccc4cc(C)cc(C)c4c3=O)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H54N3O7P/c1-31(2)49(32(3)4)57(53-26-12-24-47)54-30-42-41(29-43(55-42)48-25-23-35-28-33(5)27-34(6)44(35)45(48)50)56-46(36-13-10-9-11-14-36,37-15-19-39(51-7)20-16-37)38-17-21-40(52-8)22-18-38/h9-11,13-23,25,27-28,31-32,41-43H,12,26,29-30H2,1-8H3/t41-,42+,43+,57?/m0/s1
• InChIKey: KOSBDLNGPYHRAK-OGKJWNDXSA-N
• XLogP: 9.59
• TPSA: 104.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 11297296) is 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(O[C@H]2C[C@H](n3ccc4cc(C)cc(C)c4c3=O)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is KOSBDLNGPYHRAK-OGKJWNDXSA-N. The full InChI is InChI=1S/C46H54N3O7P/c1-31(2)49(32(3)4)57(53-26-12-24-47)54-30-42-41(29-43(55-42)48-25-23-35-28-33(5)27-34(6)44(35)45(48)50)56-46(36-13-10-9-11-14-36,37-15-19-39(51-7)20-16-37)38-17-21-40(52-8)22-18-38/h9-11,13-23,25,27-28,31-32,41-43H,12,26,29-30H2,1-8H3/t41-,42+,43+,57?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 791.93 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6,8-dimethyl-1-oxoisoquinolin-2-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 11297296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).