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

C43H55ClN7O7P — CID 170577952

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

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (PubChem CID 170577952) has the molecular formula C43H55ClN7O7P and a molecular weight of 848.38 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-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-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
• PubChem CID: 170577952
• Molecular Formula: C43H55ClN7O7P
• Molecular Weight: 848.38 g/mol
• Exact Mass: 847.36
• IUPAC Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
• SMILES: Cn1ccc2c([C@@H](C=CN(N)C34CC(C3)C4)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/C43H55ClN7O7P/c1-40(2,3)25-48-36-28(23-45)24-47-37-33(36)18-29(19-34(37)44)51(39(53)55-26-56-59(54,57-41(4,5)6)58-42(7,8)9)35(15-17-50(46)43-20-27(21-43)22-43)31-12-11-13-32-30(31)14-16-49(10)38(32)52/h11-19,24,27,35H,20-22,25-26,46H2,1-10H3,(H,47,48)/t27?,35-,43?/m1/s1
• InChIKey: XNTQONQHBDDBAU-LIXHJDEBSA-N
• XLogP: 9.71
• TPSA: 174.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.38
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-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-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (CID 170577952) is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-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-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-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-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate is Cn1ccc2c([C@@H](C=CN(N)C34CC(C3)C4)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-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The InChIKey is XNTQONQHBDDBAU-LIXHJDEBSA-N. The full InChI is InChI=1S/C43H55ClN7O7P/c1-40(2,3)25-48-36-28(23-45)24-47-37-33(36)18-29(19-34(37)44)51(39(53)55-26-56-59(54,57-41(4,5)6)58-42(7,8)9)35(15-17-50(46)43-20-27(21-43)22-43)31-12-11-13-32-30(31)14-16-49(10)38(32)52/h11-19,24,27,35H,20-22,25-26,46H2,1-10H3,(H,47,48)/t27?,35-,43?/m1/s1.

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

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate has a molecular weight of 848.38 g/mol, XLogP of 9.71, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[(1R)-3-[amino(1-bicyclo[1.1.1]pentanyl)amino]-1-(2-methyl-1-oxoisoquinolin-5-yl)prop-2-enyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate is sourced from PubChem (CID 170577952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).