phosphonooxymethyl N-[(S)-[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

C35H36ClN8O7P — CID 155407072

IUPACphosphonooxymethyl N-[(S)-[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
SMILESCn1ccc2c([C@@H](c3cn(C45CC(C4)C5)nn3)N(C(=O)OCOP(=O)(O)O)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O
InChIInChI=1S/C35H36ClN8O7P/c1-34(2,3)18-39-29-21(15-37)16-38-30-26(29)10-22(11-27(30)36)44(33(46)50-19-51-52(47,48)49)31(28-17-43(41-40-28)35-12-20(13-35)14-35)24-6-5-7-25-23(24)8-9-42(4)32(25)45/h5-11,16-17,20,31H,12-14,18-19H2,1-4H3,(H,38,39)(H2,47,48,49)/t20?,31-,35?/m0/s1
InChIKeyFPQIBCPWXJSFOQ-ILNPBIMBSA-N
MW747.15 g/mol
LogP5.97
Rot. Bonds10

About phosphonooxymethyl N-[(S)-[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

phosphonooxymethyl N-[(S)-[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 155407072) has the molecular formula C35H36ClN8O7P and a molecular weight of 747.15 g/mol. Its IUPAC name is phosphonooxymethyl N-[(S)-[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 Namephosphonooxymethyl N-[(S)-[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 CID155407072
Molecular FormulaC35H36ClN8O7P
Molecular Weight747.15 g/mol
Exact Mass746.21
IUPAC Namephosphonooxymethyl N-[(S)-[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
SMILESCn1ccc2c([C@@H](c3cn(C45CC(C4)C5)nn3)N(C(=O)OCOP(=O)(O)O)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O
InChIInChI=1S/C35H36ClN8O7P/c1-34(2,3)18-39-29-21(15-37)16-38-30-26(29)10-22(11-27(30)36)44(33(46)50-19-51-52(47,48)49)31(28-17-43(41-40-28)35-12-20(13-35)14-35)24-6-5-7-25-23(24)8-9-42(4)32(25)45/h5-11,16-17,20,31H,12-14,18-19H2,1-4H3,(H,38,39)(H2,47,48,49)/t20?,31-,35?/m0/s1
InChIKeyFPQIBCPWXJSFOQ-ILNPBIMBSA-N
XLogP5.97
TPSA197.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.15
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[(S)-[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 phosphonooxymethyl N-[(S)-[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 155407072) is phosphonooxymethyl N-[(S)-[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 phosphonooxymethyl N-[(S)-[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 phosphonooxymethyl N-[(S)-[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@@H](c3cn(C45CC(C4)C5)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-[(S)-[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 FPQIBCPWXJSFOQ-ILNPBIMBSA-N. The full InChI is InChI=1S/C35H36ClN8O7P/c1-34(2,3)18-39-29-21(15-37)16-38-30-26(29)10-22(11-27(30)36)44(33(46)50-19-51-52(47,48)49)31(28-17-43(41-40-28)35-12-20(13-35)14-35)24-6-5-7-25-23(24)8-9-42(4)32(25)45/h5-11,16-17,20,31H,12-14,18-19H2,1-4H3,(H,38,39)(H2,47,48,49)/t20?,31-,35?/m0/s1.
What are the key properties of phosphonooxymethyl N-[(S)-[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?
phosphonooxymethyl N-[(S)-[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 747.15 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl N-[(S)-[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 155407072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).