N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide

C45H61N8O7P — CID 157081714

About N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide

N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide (PubChem CID 157081714) has the molecular formula C45H61N8O7P and a molecular weight of 858.01 g/mol. Its IUPAC name is N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide
• PubChem CID: 157081714
• Molecular Formula: C45H61N8O7P
• Molecular Weight: 858.01 g/mol
• Exact Mass: 857.45
• IUPAC Name: N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide
• SMILES: [2H]C[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)CCCN3c4cc(OC)c(/N=N/c5ccc(C)cc5)cc4C(C)=CC3(C)C)c(=O)[nH]c2=O)C[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
• InChI: InChI=1S/C45H61N8O7P/c1-29(2)53(30(3)4)61(58-23-21-46-10)60-39-26-42(59-33(39)7)51-28-34(43(55)48-44(51)56)14-12-20-47-41(54)15-13-22-52-38-25-40(57-11)37(24-36(38)32(6)27-45(52,8)9)50-49-35-18-16-31(5)17-19-35/h12,14,16-19,24-25,27-30,33,39,42H,13,15,20-23,26H2,1-9,11H3,(H,47,54)(H,48,55,56)/b14-12+,50-49+/t33-,39-,42-,61?/m1/s1/i7D
• InChIKey: LJXQJRRLMQWSKZ-DZOQDNOOSA-N
• XLogP: 8.85
• TPSA: 156.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.01
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide?

The IUPAC name of N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide (CID 157081714) is N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide.

What is the SMILES notation for N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide?

The canonical SMILES for N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide is [2H]C[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)CCCN3c4cc(OC)c(/N=N/c5ccc(C)cc5)cc4C(C)=CC3(C)C)c(=O)[nH]c2=O)C[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.

What is the InChIKey of N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide?

The InChIKey is LJXQJRRLMQWSKZ-DZOQDNOOSA-N. The full InChI is InChI=1S/C45H61N8O7P/c1-29(2)53(30(3)4)61(58-23-21-46-10)60-39-26-42(59-33(39)7)51-28-34(43(55)48-44(51)56)14-12-20-47-41(54)15-13-22-52-38-25-40(57-11)37(24-36(38)32(6)27-45(52,8)9)50-49-35-18-16-31(5)17-19-35/h12,14,16-19,24-25,27-30,33,39,42H,13,15,20-23,26H2,1-9,11H3,(H,47,54)(H,48,55,56)/b14-12+,50-49+/t33-,39-,42-,61?/m1/s1/i7D.

What are the key properties of N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide?

N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide has a molecular weight of 858.01 g/mol, XLogP of 8.85, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[1-[(2R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-4-[7-methoxy-2,2,4-trimethyl-6-[(4-methylphenyl)diazenyl]quinolin-1-yl]butanamide is sourced from PubChem (CID 157081714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).