4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C22H26N4O3S — CID 25191874

IUPAC4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCC(c2cn(S(=O)(=O)c3ccc4c(c3)OCCN4C)c3cccnc23)CC1
InChIInChI=1S/C22H26N4O3S/c1-24-10-7-16(8-11-24)18-15-26(20-4-3-9-23-22(18)20)30(27,28)17-5-6-19-21(14-17)29-13-12-25(19)2/h3-6,9,14-16H,7-8,10-13H2,1-2H3
InChIKeyNYDIOZNRKKFOKZ-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.91
Rot. Bonds3

About 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine

4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 25191874) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID25191874
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCC(c2cn(S(=O)(=O)c3ccc4c(c3)OCCN4C)c3cccnc23)CC1
InChIInChI=1S/C22H26N4O3S/c1-24-10-7-16(8-11-24)18-15-26(20-4-3-9-23-22(18)20)30(27,28)17-5-6-19-21(14-17)29-13-12-25(19)2/h3-6,9,14-16H,7-8,10-13H2,1-2H3
InChIKeyNYDIOZNRKKFOKZ-UHFFFAOYSA-N
XLogP2.91
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 59259487
N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
CID 44624863
4-methyl-7-(3-piperidin-4-ylpyrazolo[4,3-b]pyridin-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 59259416
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-pyrrolidin-3-ylpyrrolo[3,2-b]pyridine
CID 44624928
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
1-[5-[3-(1-methylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 59259370
1-(benzenesulfonyl)-3-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-b]pyridine
CID 44624098
3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 91304164
7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 7210577
N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
CID 159561874
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69448838
4-methyl-7-[[6-(4-methylpiperazin-1-yl)-2,3-dihydroindol-1-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 71082007

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 25191874) is 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine is CN1CCC(c2cn(S(=O)(=O)c3ccc4c(c3)OCCN4C)c3cccnc23)CC1.
What is the InChIKey of 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is NYDIOZNRKKFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-24-10-7-16(8-11-24)18-15-26(20-4-3-9-23-22(18)20)30(27,28)17-5-6-19-21(14-17)29-13-12-25(19)2/h3-6,9,14-16H,7-8,10-13H2,1-2H3.
What are the key properties of 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 426.54 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 25191874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).