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

C23H19N3O5S — CID 20969983

IUPAC6-[[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)cc1)CCO2
InChIInChI=1S/C23H19N3O5S/c1-15-4-9-20-19(13-15)26(11-12-31-20)32(29,30)17-7-5-16(6-8-17)14-25-22(27)18-3-2-10-24-21(18)23(25)28/h2-10,13H,11-12,14H2,1H3
InChIKeyYCHAKCQTZLPPEG-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.77
Rot. Bonds4

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

6-[[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20969983) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-[[4-[(6-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-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20969983
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name6-[[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)cc1)CCO2
InChIInChI=1S/C23H19N3O5S/c1-15-4-9-20-19(13-15)26(11-12-31-20)32(29,30)17-7-5-16(6-8-17)14-25-22(27)18-3-2-10-24-21(18)23(25)28/h2-10,13H,11-12,14H2,1H3
InChIKeyYCHAKCQTZLPPEG-UHFFFAOYSA-N
XLogP2.77
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzene-1-sulfonamide
CID 20970070
Pyrrolo[3,4-b]pyridine-5,7-dione, 6-(2-ethoxyphenyl)-
CID 709881

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-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-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20969983) is 6-[[4-[(6-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-[(6-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-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(CN3C(=O)c4cccnc4C3=O)cc1)CCO2.
What is the InChIKey of 6-[[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is YCHAKCQTZLPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-15-4-9-20-19(13-15)26(11-12-31-20)32(29,30)17-7-5-16(6-8-17)14-25-22(27)18-3-2-10-24-21(18)23(25)28/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 6-[[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-[(6-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 449.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-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 20969983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).