N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide

C43H52N5O6P — CID 57344673

About N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide

N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 57344673) has the molecular formula C43H52N5O6P and a molecular weight of 765.89 g/mol. Its IUPAC name is N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 57344673
• Molecular Formula: C43H52N5O6P
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.37
• IUPAC Name: N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OCC(CC#Cc2c[nH]c(/N=C/N(C)C)cc2=O)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H52N5O6P/c1-32(2)48(33(3)4)55(53-27-13-26-44)54-40(17-12-14-34-29-45-42(28-41(34)49)46-31-47(5)6)30-52-43(35-15-10-9-11-16-35,36-18-22-38(50-7)23-19-36)37-20-24-39(51-8)25-21-37/h9-11,15-16,18-25,28-29,31-33,40H,13,17,27,30H2,1-8H3,(H,45,49)/b46-31+
• InChIKey: MVMISWJHACQJCW-ZSDNWPLWSA-N
• XLogP: 8.02
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide (CID 57344673) is N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OCC(CC#Cc2c[nH]c(/N=C/N(C)C)cc2=O)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is MVMISWJHACQJCW-ZSDNWPLWSA-N. The full InChI is InChI=1S/C43H52N5O6P/c1-32(2)48(33(3)4)55(53-27-13-26-44)54-40(17-12-14-34-29-45-42(28-41(34)49)46-31-47(5)6)30-52-43(35-15-10-9-11-16-35,36-18-22-38(50-7)23-19-36)37-20-24-39(51-8)25-21-37/h9-11,15-16,18-25,28-29,31-33,40H,13,17,27,30H2,1-8H3,(H,45,49)/b46-31+.

What are the key properties of N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide?

N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 765.89 g/mol, XLogP of 8.02, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypent-1-ynyl]-4-oxo-1H-pyridin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 57344673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).