bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate

C43H52ClN8O7P — CID 156626788

About bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (PubChem CID 156626788) has the molecular formula C43H52ClN8O7P and a molecular weight of 859.36 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate.

Molecular Properties

• Compound Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
• PubChem CID: 156626788
• Molecular Formula: C43H52ClN8O7P
• Molecular Weight: 859.36 g/mol
• Exact Mass: 858.34
• IUPAC Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
• SMILES: Cn1ccc2c(C(c3cn(C45CC(C4)C5)nn3)N(C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O
• InChI: InChI=1S/C43H52ClN8O7P/c1-40(2,3)24-47-35-27(21-45)22-46-36-32(35)16-28(17-33(36)44)52(39(54)56-25-57-60(55,58-41(4,5)6)59-42(7,8)9)37(34-23-51(49-48-34)43-18-26(19-43)20-43)30-12-11-13-31-29(30)14-15-50(10)38(31)53/h11-17,22-23,26,37H,18-20,24-25H2,1-10H3,(H,46,47)
• InChIKey: FZQLEFTUUZCFTA-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 175.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.36
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (CID 156626788) is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate.

What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate is Cn1ccc2c(C(c3cn(C45CC(C4)C5)nn3)N(C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O.

What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The InChIKey is FZQLEFTUUZCFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClN8O7P/c1-40(2,3)24-47-35-27(21-45)22-46-36-32(35)16-28(17-33(36)44)52(39(54)56-25-57-60(55,58-41(4,5)6)59-42(7,8)9)37(34-23-51(49-48-34)43-18-26(19-43)20-43)30-12-11-13-31-29(30)14-15-50(10)38(31)53/h11-17,22-23,26,37H,18-20,24-25H2,1-10H3,(H,46,47).

What are the key properties of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate has a molecular weight of 859.36 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate is sourced from PubChem (CID 156626788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).