5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C21H22N4O4S — CID 44602663

IUPAC5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2cccc3c2NC(=O)CO3)c2cccnc12
InChIInChI=1S/C21H22N4O4S/c1-24-10-4-5-15(24)11-14-12-25(16-6-3-9-22-20(14)16)30(27,28)18-8-2-7-17-21(18)23-19(26)13-29-17/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyFKPZZTGADGJVMG-OAHLLOKOSA-N
MW426.50 g/mol
LogP2.24
Rot. Bonds4

About 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 44602663) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID44602663
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2cccc3c2NC(=O)CO3)c2cccnc12
InChIInChI=1S/C21H22N4O4S/c1-24-10-4-5-15(24)11-14-12-25(16-6-3-9-22-20(14)16)30(27,28)18-8-2-7-17-21(18)23-19(26)13-29-17/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyFKPZZTGADGJVMG-OAHLLOKOSA-N
XLogP2.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
CID 59161668
1-(2-chlorophenyl)sulfonyl-3-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 75078966
1-(4-chlorophenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine
CID 44603430
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 25193015
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44624710
1-(benzenesulfonyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 91160769
2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 44624712
7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid
CID 159098104
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58172476
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 143765642
aniline;3-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 143921679

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 44602663) is 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2cccc3c2NC(=O)CO3)c2cccnc12.
What is the InChIKey of 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FKPZZTGADGJVMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24-10-4-5-15(24)11-14-12-25(16-6-3-9-22-20(14)16)30(27,28)18-8-2-7-17-21(18)23-19(26)13-29-17/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 426.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44602663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).