3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one

C17H18N2O3 — CID 154755476

IUPAC3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
SMILESCN1C[C@@H]2CN(C(=O)c3cc4ccccc4c(=O)o3)C[C@@H]2C1
InChIInChI=1S/C17H18N2O3/c1-18-7-12-9-19(10-13(12)8-18)16(20)15-6-11-4-2-3-5-14(11)17(21)22-15/h2-6,12-13H,7-10H2,1H3/t12-,13+
InChIKeyXKBAWGCKIPUMOM-BETUJISGSA-N
MW298.34 g/mol
LogP1.43
Rot. Bonds1

About 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one

3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one (PubChem CID 154755476) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one.

Molecular Properties

Compound Name3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
PubChem CID154755476
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
SMILESCN1C[C@@H]2CN(C(=O)c3cc4ccccc4c(=O)o3)C[C@@H]2C1
InChIInChI=1S/C17H18N2O3/c1-18-7-12-9-19(10-13(12)8-18)16(20)15-6-11-4-2-3-5-14(11)17(21)22-15/h2-6,12-13H,7-10H2,1H3/t12-,13+
InChIKeyXKBAWGCKIPUMOM-BETUJISGSA-N
XLogP1.43
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one?
The IUPAC name of 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one (CID 154755476) is 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one.
What is the SMILES notation for 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one?
The canonical SMILES for 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one is CN1C[C@@H]2CN(C(=O)c3cc4ccccc4c(=O)o3)C[C@@H]2C1.
What is the InChIKey of 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one?
The InChIKey is XKBAWGCKIPUMOM-BETUJISGSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18-7-12-9-19(10-13(12)8-18)16(20)15-6-11-4-2-3-5-14(11)17(21)22-15/h2-6,12-13H,7-10H2,1H3/t12-,13+.
What are the key properties of 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one?
3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one has a molecular weight of 298.34 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one is sourced from PubChem (CID 154755476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).