N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide

C47H57N6O7P — CID 11320415

About N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide

N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 11320415) has the molecular formula C47H57N6O7P and a molecular weight of 848.98 g/mol. Its IUPAC name is N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 11320415
• Molecular Formula: C47H57N6O7P
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.40
• IUPAC Name: N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](c3cc(C)cc4c(/N=C/N(C)C)nc(=O)[nH]c34)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H57N6O7P/c1-31(2)53(32(3)4)61(58-25-13-24-48)60-42-28-41(39-26-33(5)27-40-44(39)50-46(54)51-45(40)49-30-52(6)7)59-43(42)29-57-47(34-14-11-10-12-15-34,35-16-20-37(55-8)21-17-35)36-18-22-38(56-9)23-19-36/h10-12,14-23,26-27,30-32,41-43H,13,25,28-29H2,1-9H3,(H,50,51,54)/b49-30+/t41-,42+,43-,61?/m1/s1
• InChIKey: SPPHXVFLCVRUEV-MKJJINQGSA-N
• XLogP: 8.97
• TPSA: 143.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide (CID 11320415) is N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@H]2O[C@@H](c3cc(C)cc4c(/N=C/N(C)C)nc(=O)[nH]c34)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is SPPHXVFLCVRUEV-MKJJINQGSA-N. The full InChI is InChI=1S/C47H57N6O7P/c1-31(2)53(32(3)4)61(58-25-13-24-48)60-42-28-41(39-26-33(5)27-40-44(39)50-46(54)51-45(40)49-30-52(6)7)59-43(42)29-57-47(34-14-11-10-12-15-34,35-16-20-37(55-8)21-17-35)36-18-22-38(56-9)23-19-36/h10-12,14-23,26-27,30-32,41-43H,13,25,28-29H2,1-9H3,(H,50,51,54)/b49-30+/t41-,42+,43-,61?/m1/s1.

What are the key properties of N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide?

N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 848.98 g/mol, XLogP of 8.97, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[8-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-methyl-2-oxo-1H-quinazolin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 11320415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).