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

C22H17N3O5S — CID 20969986

IUPAC6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C22H17N3O5S/c26-21-17-4-3-11-23-20(17)22(27)24(21)14-15-7-9-16(10-8-15)31(28,29)25-12-13-30-19-6-2-1-5-18(19)25/h1-11H,12-14H2
InChIKeyUJJRNYTYOAJRME-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.47
Rot. Bonds4

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

6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20969986) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20969986
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C22H17N3O5S/c26-21-17-4-3-11-23-20(17)22(27)24(21)14-15-7-9-16(10-8-15)31(28,29)25-12-13-30-19-6-2-1-5-18(19)25/h1-11H,12-14H2
InChIKeyUJJRNYTYOAJRME-UHFFFAOYSA-N
XLogP2.47
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.47
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]benzene-1-sulfonamide
CID 20917809
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20917857
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20969986) is 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is UJJRNYTYOAJRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c26-21-17-4-3-11-23-20(17)22(27)24(21)14-15-7-9-16(10-8-15)31(28,29)25-12-13-30-19-6-2-1-5-18(19)25/h1-11H,12-14H2.
What are the key properties of 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 435.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20969986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).