phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate

C36H40ClN8O7P — CID 174198579

About phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate

phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate (PubChem CID 174198579) has the molecular formula C36H40ClN8O7P and a molecular weight of 763.19 g/mol. Its IUPAC name is phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate.

Molecular Properties

• Compound Name: phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate
• PubChem CID: 174198579
• Molecular Formula: C36H40ClN8O7P
• Molecular Weight: 763.19 g/mol
• Exact Mass: 762.24
• IUPAC Name: phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate
• SMILES: Cn1ccc2c([C@@H](c3cn(CCC4CCC4)nn3)N(C(=O)OCOP(=O)(O)O)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O
• InChI: InChI=1S/C36H40ClN8O7P/c1-36(2,3)20-40-31-23(17-38)18-39-32-28(31)15-24(16-29(32)37)45(35(47)51-21-52-53(48,49)50)33(30-19-44(42-41-30)14-11-22-7-5-8-22)26-9-6-10-27-25(26)12-13-43(4)34(27)46/h6,9-10,12-13,15-16,18-19,22,33H,5,7-8,11,14,20-21H2,1-4H3,(H,39,40)(H2,48,49,50)/t33-/m0/s1
• InChIKey: HNOMUICLDNUUKS-XIFFEERXSA-N
• XLogP: 6.65
• TPSA: 197.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.19
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate?

The IUPAC name of phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate (CID 174198579) is phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate.

What is the SMILES notation for phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate?

The canonical SMILES for phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate is Cn1ccc2c([C@@H](c3cn(CCC4CCC4)nn3)N(C(=O)OCOP(=O)(O)O)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O.

What is the InChIKey of phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate?

The InChIKey is HNOMUICLDNUUKS-XIFFEERXSA-N. The full InChI is InChI=1S/C36H40ClN8O7P/c1-36(2,3)20-40-31-23(17-38)18-39-32-28(31)15-24(16-29(32)37)45(35(47)51-21-52-53(48,49)50)33(30-19-44(42-41-30)14-11-22-7-5-8-22)26-9-6-10-27-25(26)12-13-43(4)34(27)46/h6,9-10,12-13,15-16,18-19,22,33H,5,7-8,11,14,20-21H2,1-4H3,(H,39,40)(H2,48,49,50)/t33-/m0/s1.

What are the key properties of phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate?

phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate has a molecular weight of 763.19 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]-N-[(S)-[1-(2-cyclobutylethyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]carbamate is sourced from PubChem (CID 174198579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).