2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C16H23N3O3S — CID 134073311

IUPAC2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCCCS(=O)(=O)N1CC2CCN(Cc3cccnc3)C(=O)C2C1
InChIInChI=1S/C16H23N3O3S/c1-2-8-23(21,22)19-11-14-5-7-18(16(20)15(14)12-19)10-13-4-3-6-17-9-13/h3-4,6,9,14-15H,2,5,7-8,10-12H2,1H3
InChIKeyRVXOPYHZVLVWJP-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.10
Rot. Bonds5

About 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 134073311) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID134073311
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCCCS(=O)(=O)N1CC2CCN(Cc3cccnc3)C(=O)C2C1
InChIInChI=1S/C16H23N3O3S/c1-2-8-23(21,22)19-11-14-5-7-18(16(20)15(14)12-19)10-13-4-3-6-17-9-13/h3-4,6,9,14-15H,2,5,7-8,10-12H2,1H3
InChIKeyRVXOPYHZVLVWJP-UHFFFAOYSA-N
XLogP1.10
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403058
(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403076
2-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915
2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
(3aS,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403088
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403090
(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022570
2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679928
(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835890
1-butylsulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 110709141

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 134073311) is 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CCCS(=O)(=O)N1CC2CCN(Cc3cccnc3)C(=O)C2C1.
What is the InChIKey of 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is RVXOPYHZVLVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-2-8-23(21,22)19-11-14-5-7-18(16(20)15(14)12-19)10-13-4-3-6-17-9-13/h3-4,6,9,14-15H,2,5,7-8,10-12H2,1H3.
What are the key properties of 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 337.45 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 134073311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).