[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid

C28H22N6O5S — CID 155057530

IUPAC[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@@H](CN(C(=O)O)c3cnc4[nH]ccc4c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H22N6O5S/c1-14-7-18(23-20(8-14)32-22(37-2)11-30-23)27-33-19-3-4-21-24(25(19)40-27)38-13-17(39-21)12-34(28(35)36)16-9-15-5-6-29-26(15)31-10-16/h3-11,17H,12-13H2,1-2H3,(H,29,31)(H,35,36)/t17-/m1/s1
InChIKeyLECSXJZOEVUYLL-QGZVFWFLSA-N
MW554.59 g/mol
LogP5.42
Rot. Bonds5

About [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid

[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid (PubChem CID 155057530) has the molecular formula C28H22N6O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid.

Molecular Properties

Compound Name[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid
PubChem CID155057530
Molecular FormulaC28H22N6O5S
Molecular Weight554.59 g/mol
Exact Mass554.14
IUPAC Name[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid
SMILESCOc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@@H](CN(C(=O)O)c3cnc4[nH]ccc4c3)O5)cc(C)cc2n1
InChIInChI=1S/C28H22N6O5S/c1-14-7-18(23-20(8-14)32-22(37-2)11-30-23)27-33-19-3-4-21-24(25(19)40-27)38-13-17(39-21)12-34(28(35)36)16-9-15-5-6-29-26(15)31-10-16/h3-11,17H,12-13H2,1-2H3,(H,29,31)(H,35,36)/t17-/m1/s1
InChIKeyLECSXJZOEVUYLL-QGZVFWFLSA-N
XLogP5.42
TPSA135.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid?
The IUPAC name of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid (CID 155057530) is [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid.
What is the SMILES notation for [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid?
The canonical SMILES for [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid is COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@@H](CN(C(=O)O)c3cnc4[nH]ccc4c3)O5)cc(C)cc2n1.
What is the InChIKey of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid?
The InChIKey is LECSXJZOEVUYLL-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22N6O5S/c1-14-7-18(23-20(8-14)32-22(37-2)11-30-23)27-33-19-3-4-21-24(25(19)40-27)38-13-17(39-21)12-34(28(35)36)16-9-15-5-6-29-26(15)31-10-16/h3-11,17H,12-13H2,1-2H3,(H,29,31)(H,35,36)/t17-/m1/s1.
What are the key properties of [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid?
[(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid has a molecular weight of 554.59 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-(2-methoxy-7-methylquinoxalin-5-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl]methyl-(1H-pyrrolo[2,3-b]pyridin-5-yl)carbamic acid is sourced from PubChem (CID 155057530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).