(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C25H20N2O3 — CID 175642500

IUPAC(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(C(=O)c3ccc4cc(-c5ccc6ccoc6c5)ccc4c3)C[C@H]2N1
InChIInChI=1S/C25H20N2O3/c28-24-12-21-13-27(14-22(21)26-24)25(29)20-6-5-16-9-17(3-4-18(16)10-20)19-2-1-15-7-8-30-23(15)11-19/h1-11,21-22H,12-14H2,(H,26,28)/t21-,22+/m0/s1
InChIKeyYURJVRRJCBMGRV-FCHUYYIVSA-N
MW396.45 g/mol
LogP4.21
Rot. Bonds2

About (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 175642500) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID175642500
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(C(=O)c3ccc4cc(-c5ccc6ccoc6c5)ccc4c3)C[C@H]2N1
InChIInChI=1S/C25H20N2O3/c28-24-12-21-13-27(14-22(21)26-24)25(29)20-6-5-16-9-17(3-4-18(16)10-20)19-2-1-15-7-8-30-23(15)11-19/h1-11,21-22H,12-14H2,(H,26,28)/t21-,22+/m0/s1
InChIKeyYURJVRRJCBMGRV-FCHUYYIVSA-N
XLogP4.21
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 154818080
(3aS,6aS)-5-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
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(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154569468
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CID 124890683
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[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylfuran-3-yl)methanone
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(4aS,7aS)-6-(2,3-dihydro-1H-indene-5-carbonyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139945
(3aS,6aS)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 175642500) is (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(C(=O)c3ccc4cc(-c5ccc6ccoc6c5)ccc4c3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is YURJVRRJCBMGRV-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-24-12-21-13-27(14-22(21)26-24)25(29)20-6-5-16-9-17(3-4-18(16)10-20)19-2-1-15-7-8-30-23(15)11-19/h1-11,21-22H,12-14H2,(H,26,28)/t21-,22+/m0/s1.
What are the key properties of (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 396.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 175642500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).