3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C42H50N7O7P — CID 160568665

About 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 160568665) has the molecular formula C42H50N7O7P and a molecular weight of 795.88 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 160568665
• Molecular Formula: C42H50N7O7P
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.35
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCC2OC(n3cc(-c4cn(C)nn4)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C42H50N7O7P/c1-28(2)49(29(3)4)57(54-23-11-22-43)56-37-24-39(48-25-35(40(50)44-41(48)51)36-26-47(6)46-45-36)55-38(37)27-53-42(31-12-9-8-10-13-31,32-16-14-30(5)15-17-32)33-18-20-34(52-7)21-19-33/h8-10,12-21,25-26,28-29,37-39H,11,23-24,27H2,1-7H3,(H,44,50,51)
• InChIKey: PDBCTKIQRBHMSY-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 158.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 160568665) is 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is COc1ccc(C(OCC2OC(n3cc(-c4cn(C)nn4)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

The InChIKey is PDBCTKIQRBHMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N7O7P/c1-28(2)49(29(3)4)57(54-23-11-22-43)56-37-24-39(48-25-35(40(50)44-41(48)51)36-26-47(6)46-45-36)55-38(37)27-53-42(31-12-9-8-10-13-31,32-16-14-30(5)15-17-32)33-18-20-34(52-7)21-19-33/h8-10,12-21,25-26,28-29,37-39H,11,23-24,27H2,1-7H3,(H,44,50,51).

What are the key properties of 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 795.88 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 160568665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).