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;methane

C47H58N3O7P — CID 160985566

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;methane

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;methane (PubChem CID 160985566) has the molecular formula C47H58N3O7P and a molecular weight of 807.97 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;methane.

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;methane
• PubChem CID: 160985566
• Molecular Formula: C47H58N3O7P
• Molecular Weight: 807.97 g/mol
• Exact Mass: 807.40
• 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;methane
• SMILES: C.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.CH4/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;1H4/t41-,42+,43+,57?;/m0./s1
• InChIKey: TTXUCTMQHOFHCR-YODCGDOBSA-N
• XLogP: 10.23
• TPSA: 104.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.97
LogP ≤ 5	10.23
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;methane?

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;methane (CID 160985566) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is TTXUCTMQHOFHCR-YODCGDOBSA-N. The full InChI is InChI=1S/C46H54N3O7P.CH4/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;1H4/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;methane?

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;methane has a molecular weight of 807.97 g/mol, XLogP of 10.23, 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;methane is sourced from PubChem (CID 160985566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).