[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate

C31H27N5O6S — CID 134174883

IUPAC[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3ccc4c(c3)C(=O)NCC4)O5)cc(C)cc2n1
InChIInChI=1S/C31H27N5O6S/c1-15-8-21(26-22(9-15)35-24(39-3)12-33-26)30-36-25-16(2)10-23-27(28(25)43-30)40-13-19(42-23)14-41-31(38)34-18-5-4-17-6-7-32-29(37)20(17)11-18/h4-5,8-12,19H,6-7,13-14H2,1-3H3,(H,32,37)(H,34,38)
InChIKeyCPHDTICWJQGYSQ-UHFFFAOYSA-N
MW597.65 g/mol
LogP5.21
Rot. Bonds5

About [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate

[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate (PubChem CID 134174883) has the molecular formula C31H27N5O6S and a molecular weight of 597.65 g/mol. Its IUPAC name is [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate.

Molecular Properties

Compound Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate
PubChem CID134174883
Molecular FormulaC31H27N5O6S
Molecular Weight597.65 g/mol
Exact Mass597.17
IUPAC Name[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate
SMILESCOc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3ccc4c(c3)C(=O)NCC4)O5)cc(C)cc2n1
InChIInChI=1S/C31H27N5O6S/c1-15-8-21(26-22(9-15)35-24(39-3)12-33-26)30-36-25-16(2)10-23-27(28(25)43-30)40-13-19(42-23)14-41-31(38)34-18-5-4-17-6-7-32-29(37)20(17)11-18/h4-5,8-12,19H,6-7,13-14H2,1-3H3,(H,32,37)(H,34,38)
InChIKeyCPHDTICWJQGYSQ-UHFFFAOYSA-N
XLogP5.21
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate?
The IUPAC name of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate (CID 134174883) is [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate.
What is the SMILES notation for [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate?
The canonical SMILES for [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate is COc1cnc2c(-c3nc4c(C)cc5c(c4s3)OCC(COC(=O)Nc3ccc4c(c3)C(=O)NCC4)O5)cc(C)cc2n1.
What is the InChIKey of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate?
The InChIKey is CPHDTICWJQGYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S/c1-15-8-21(26-22(9-15)35-24(39-3)12-33-26)30-36-25-16(2)10-23-27(28(25)43-30)40-13-19(42-23)14-41-31(38)34-18-5-4-17-6-7-32-29(37)20(17)11-18/h4-5,8-12,19H,6-7,13-14H2,1-3H3,(H,32,37)(H,34,38).
What are the key properties of [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate?
[2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate has a molecular weight of 597.65 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate is sourced from PubChem (CID 134174883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).