(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C16H23N3O3S — CID 97379387

IUPAC(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1cccc(C)n1
InChIInChI=1S/C16H23N3O3S/c1-3-23(21,22)19-10-9-14-15(19)7-8-16(20)18(14)11-13-6-4-5-12(2)17-13/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15-/m1/s1
InChIKeySRBDLHFQICJMLO-HUUCEWRRSA-N
MW337.45 g/mol
LogP1.31
Rot. Bonds4

About (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379387) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379387
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1cccc(C)n1
InChIInChI=1S/C16H23N3O3S/c1-3-23(21,22)19-10-9-14-15(19)7-8-16(20)18(14)11-13-6-4-5-12(2)17-13/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15-/m1/s1
InChIKeySRBDLHFQICJMLO-HUUCEWRRSA-N
XLogP1.31
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

1-cyclopropylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690004
(3aR,7aR)-1-(2-ethoxyacetyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124794766
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379297
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243
(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830891
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155826023
(3aR,7aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686082
(3aS,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377134
(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458832
(3aS,6aS)-1-[(4-methoxyphenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97377137
(3aR,6aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124795820

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379387) is (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1cccc(C)n1.
What is the InChIKey of (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is SRBDLHFQICJMLO-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-23(21,22)19-10-9-14-15(19)7-8-16(20)18(14)11-13-6-4-5-12(2)17-13/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 337.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).