6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C24H21N3O6S — CID 20939725

IUPAC6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)Oc2ccccc21
InChIInChI=1S/C24H21N3O6S/c1-15-13-27(18-7-3-4-8-19(18)33-15)34(30,31)21-12-16(9-10-20(21)32-2)14-26-23(28)17-6-5-11-25-22(17)24(26)29/h3-12,15H,13-14H2,1-2H3
InChIKeyCCUVTXRTVQFKBS-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.86
Rot. Bonds5

About 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20939725) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20939725
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)Oc2ccccc21
InChIInChI=1S/C24H21N3O6S/c1-15-13-27(18-7-3-4-8-19(18)33-15)34(30,31)21-12-16(9-10-20(21)32-2)14-26-23(28)17-6-5-11-25-22(17)24(26)29/h3-12,15H,13-14H2,1-2H3
InChIKeyCCUVTXRTVQFKBS-UHFFFAOYSA-N
XLogP2.86
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Related Compounds

1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-pyrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11591540
6-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-6H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 44431192
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(furan-2-YL)methyl]-N-methylbenzene-1-sulfonamide
CID 20917879
6-[[4-Methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20923126
6-({4-Methoxy-3-[(3-methylpiperidin-1-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923127
6-({3-[(3,5-Dimethylpiperidin-1-YL)sulfonyl]-4-methoxyphenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923169
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-(2-methylcyclohexyl)benzene-1-sulfonamide
CID 20923170
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20923178
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-methyl-N-(3-methylphenyl)benzene-1-sulfonamide
CID 20923184
6-{[4-Methoxy-3-(piperidine-1-sulfonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923189
6-{[3-(3,4-Dihydro-2H-1,4-benzoxazine-4-sulfonyl)-4-methoxyphenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939726
6-({5-[(6-Methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]thiophen-2-YL}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20970007

Frequently Asked Questions

What is the IUPAC name of 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20939725) is 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CC(C)Oc2ccccc21.
What is the InChIKey of 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is CCUVTXRTVQFKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-15-13-27(18-7-3-4-8-19(18)33-15)34(30,31)21-12-16(9-10-20(21)32-2)14-26-23(28)17-6-5-11-25-22(17)24(26)29/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 479.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-methoxy-3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20939725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).