(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H19N3O3 — CID 124810709

IUPAC(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1occc1C(=O)N1C[C@@H]2CN(Cc3cccnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H19N3O3/c1-12-15(4-6-24-12)17(22)21-10-14-9-20(18(23)16(14)11-21)8-13-3-2-5-19-7-13/h2-7,14,16H,8-11H2,1H3/t14-,16+/m0/s1
InChIKeyUJFUJAUIZKEACC-GOEBONIOSA-N
MW325.37 g/mol
LogP1.71
Rot. Bonds3

About (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124810709) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124810709
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1occc1C(=O)N1C[C@@H]2CN(Cc3cccnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C18H19N3O3/c1-12-15(4-6-24-12)17(22)21-10-14-9-20(18(23)16(14)11-21)8-13-3-2-5-19-7-13/h2-7,14,16H,8-11H2,1H3/t14-,16+/m0/s1
InChIKeyUJFUJAUIZKEACC-GOEBONIOSA-N
XLogP1.71
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805538
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
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-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
(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-methylfuran-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131672798
2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
(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
(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,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127024017
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124810709) is (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1occc1C(=O)N1C[C@@H]2CN(Cc3cccnc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UJFUJAUIZKEACC-GOEBONIOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-15(4-6-24-12)17(22)21-10-14-9-20(18(23)16(14)11-21)8-13-3-2-5-19-7-13/h2-7,14,16H,8-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 325.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124810709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).