1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]

C19H21N3O4S — CID 131669760

IUPAC1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
SMILESCS(=O)(=O)N1CC2(CCN(Cc3ccc4c(c3)OCO4)C2)c2ncccc21
InChIInChI=1S/C19H21N3O4S/c1-27(23,24)22-12-19(18-15(22)3-2-7-20-18)6-8-21(11-19)10-14-4-5-16-17(9-14)26-13-25-16/h2-5,7,9H,6,8,10-13H2,1H3
InChIKeyJNCVIXOXDIHQIS-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.73
Rot. Bonds3

About 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]

1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine] (PubChem CID 131669760) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine].

Molecular Properties

Compound Name1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
PubChem CID131669760
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
SMILESCS(=O)(=O)N1CC2(CCN(Cc3ccc4c(c3)OCO4)C2)c2ncccc21
InChIInChI=1S/C19H21N3O4S/c1-27(23,24)22-12-19(18-15(22)3-2-7-20-18)6-8-21(11-19)10-14-4-5-16-17(9-14)26-13-25-16/h2-5,7,9H,6,8,10-13H2,1H3
InChIKeyJNCVIXOXDIHQIS-UHFFFAOYSA-N
XLogP1.73
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
CID 46889877
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801
3-[[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl]pyridin-2-amine
CID 97270188
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
2-[[2-(1,3-benzodioxol-5-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131657936
2-[[(5R)-2-(1,3-benzodioxol-5-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 97482790
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182

Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]?
The IUPAC name of 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine] (CID 131669760) is 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine].
What is the SMILES notation for 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]?
The canonical SMILES for 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine] is CS(=O)(=O)N1CC2(CCN(Cc3ccc4c(c3)OCO4)C2)c2ncccc21.
What is the InChIKey of 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]?
The InChIKey is JNCVIXOXDIHQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-27(23,24)22-12-19(18-15(22)3-2-7-20-18)6-8-21(11-19)10-14-4-5-16-17(9-14)26-13-25-16/h2-5,7,9H,6,8,10-13H2,1H3.
What are the key properties of 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]?
1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine] has a molecular weight of 387.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine] is sourced from PubChem (CID 131669760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).