1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

C26H27N3O2 — CID 164690901

IUPAC1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(C(=O)c3ccc4ncccc4c3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C26H27N3O2/c1-19(30)28-15-23-16-29(18-26(23,17-28)12-11-20-6-3-2-4-7-20)25(31)22-9-10-24-21(14-22)8-5-13-27-24/h2-10,13-14,23H,11-12,15-18H2,1H3/t23-,26+/m1/s1
InChIKeyQIVYTEQEXMEHSZ-BVAGGSTKSA-N
MW413.52 g/mol
LogP3.79
Rot. Bonds4

About 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 164690901) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID164690901
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(C(=O)c3ccc4ncccc4c3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C26H27N3O2/c1-19(30)28-15-23-16-29(18-26(23,17-28)12-11-20-6-3-2-4-7-20)25(31)22-9-10-24-21(14-22)8-5-13-27-24/h2-10,13-14,23H,11-12,15-18H2,1H3/t23-,26+/m1/s1
InChIKeyQIVYTEQEXMEHSZ-BVAGGSTKSA-N
XLogP3.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 164690901) is 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is CC(=O)N1C[C@@H]2CN(C(=O)c3ccc4ncccc4c3)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is QIVYTEQEXMEHSZ-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-19(30)28-15-23-16-29(18-26(23,17-28)12-11-20-6-3-2-4-7-20)25(31)22-9-10-24-21(14-22)8-5-13-27-24/h2-10,13-14,23H,11-12,15-18H2,1H3/t23-,26+/m1/s1.
What are the key properties of 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3a-(2-phenylethyl)-5-(quinoline-6-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 164690901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).