1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C23H27N3O2 — CID 170511257

IUPAC1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(C(=O)c3cccn3C3CC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C23H27N3O2/c1-2-21(27)26-14-17-13-24(15-19(17)22(26)16-7-4-3-5-8-16)23(28)20-9-6-12-25(20)18-10-11-18/h3-9,12,17-19,22H,2,10-11,13-15H2,1H3/t17-,19-,22+/m0/s1
InChIKeyYKHKWQVVKYJIAJ-LQBOVUBWSA-N
MW377.49 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 170511257) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID170511257
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2CN(C(=O)c3cccn3C3CC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C23H27N3O2/c1-2-21(27)26-14-17-13-24(15-19(17)22(26)16-7-4-3-5-8-16)23(28)20-9-6-12-25(20)18-10-11-18/h3-9,12,17-19,22H,2,10-11,13-15H2,1H3/t17-,19-,22+/m0/s1
InChIKeyYKHKWQVVKYJIAJ-LQBOVUBWSA-N
XLogP3.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 170511257) is 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1C[C@@H]2CN(C(=O)c3cccn3C3CC3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is YKHKWQVVKYJIAJ-LQBOVUBWSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-21(27)26-14-17-13-24(15-19(17)22(26)16-7-4-3-5-8-16)23(28)20-9-6-12-25(20)18-10-11-18/h3-9,12,17-19,22H,2,10-11,13-15H2,1H3/t17-,19-,22+/m0/s1.
What are the key properties of 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 170511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).