3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C50H61N6O8P — CID 175675832

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 175675832) has the molecular formula C50H61N6O8P and a molecular weight of 905.05 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 175675832
• Molecular Formula: C50H61N6O8P
• Molecular Weight: 905.05 g/mol
• Exact Mass: 904.43
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N5C(=O)C(C)(C)C(C)(C)C5=O)ncc(C)c43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H61N6O8P/c1-32(2)56(33(3)4)65(62-27-15-26-51)64-40-28-42(54-31-53-43-44(54)34(5)29-52-45(43)55-46(57)48(6,7)49(8,9)47(55)58)63-41(40)30-61-50(35-16-13-12-14-17-35,36-18-22-38(59-10)23-19-36)37-20-24-39(60-11)25-21-37/h12-14,16-25,29,31-33,40-42H,15,27-28,30H2,1-11H3/t40-,41+,42+,65?/m0/s1
• InChIKey: XKKUQZNYAKDJNS-JFWFXTMMSA-N
• XLogP: 9.64
• TPSA: 150.50 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.05
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 175675832) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N5C(=O)C(C)(C)C(C)(C)C5=O)ncc(C)c43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is XKKUQZNYAKDJNS-JFWFXTMMSA-N. The full InChI is InChI=1S/C50H61N6O8P/c1-32(2)56(33(3)4)65(62-27-15-26-51)64-40-28-42(54-31-53-43-44(54)34(5)29-52-45(43)55-46(57)48(6,7)49(8,9)47(55)58)63-41(40)30-61-50(35-16-13-12-14-17-35,36-18-22-38(59-10)23-19-36)37-20-24-39(60-11)25-21-37/h12-14,16-25,29,31-33,40-42H,15,27-28,30H2,1-11H3/t40-,41+,42+,65?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 905.05 g/mol, XLogP of 9.64, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[7-methyl-4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)imidazo[4,5-c]pyridin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 175675832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).