N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide

C42H53N6O7P — CID 11262847

About N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide

N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 11262847) has the molecular formula C42H53N6O7P and a molecular weight of 784.89 g/mol. Its IUPAC name is N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 11262847
• Molecular Formula: C42H53N6O7P
• Molecular Weight: 784.89 g/mol
• Exact Mass: 784.37
• IUPAC Name: N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4ccnc4/N=C/N(C)C)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H53N6O7P/c1-30(2)48(31(3)4)56(53-26-12-23-43)55-38-37-39(47-25-24-44-40(47)45-29-46(5)6)54-41(38,27-51-37)28-52-42(32-13-10-9-11-14-32,33-15-19-35(49-7)20-16-33)34-17-21-36(50-8)22-18-34/h9-11,13-22,24-25,29-31,37-39H,12,26-28H2,1-8H3/b45-29+/t37-,38+,39-,41-,56?/m1/s1
• InChIKey: SSEIYLLEPSXVDE-HSHJDSQISA-N
• XLogP: 7.46
• TPSA: 125.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.89
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide (CID 11262847) is N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4ccnc4/N=C/N(C)C)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is SSEIYLLEPSXVDE-HSHJDSQISA-N. The full InChI is InChI=1S/C42H53N6O7P/c1-30(2)48(31(3)4)56(53-26-12-23-43)55-38-37-39(47-25-24-44-40(47)45-29-46(5)6)54-41(38,27-51-37)28-52-42(32-13-10-9-11-14-32,33-15-19-35(49-7)20-16-33)34-17-21-36(50-8)22-18-34/h9-11,13-22,24-25,29-31,37-39H,12,26-28H2,1-8H3/b45-29+/t37-,38+,39-,41-,56?/m1/s1.

What are the key properties of N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide?

N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 784.89 g/mol, XLogP of 7.46, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]imidazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 11262847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).