(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C27H21N3O2 — CID 6732864

IUPAC(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1
InChIInChI=1S/C27H21N3O2/c1-18-6-8-19(9-7-18)14-23(31)26-25(21-12-13-32-15-21)27(16-28,17-29)24-11-10-20-4-2-3-5-22(20)30(24)26/h2-13,15,24-26H,14H2,1H3/t24-,25-,26-/m1/s1
InChIKeyCAZIRBBXZKSBAF-TWJOJJKGSA-N
MW419.48 g/mol
LogP4.80
Rot. Bonds4

About (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6732864) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6732864
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1
InChIInChI=1S/C27H21N3O2/c1-18-6-8-19(9-7-18)14-23(31)26-25(21-12-13-32-15-21)27(16-28,17-29)24-11-10-20-4-2-3-5-22(20)30(24)26/h2-13,15,24-26H,14H2,1H3/t24-,25-,26-/m1/s1
InChIKeyCAZIRBBXZKSBAF-TWJOJJKGSA-N
XLogP4.80
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 6732864) is (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is Cc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1.
What is the InChIKey of (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is CAZIRBBXZKSBAF-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H21N3O2/c1-18-6-8-19(9-7-18)14-23(31)26-25(21-12-13-32-15-21)27(16-28,17-29)24-11-10-20-4-2-3-5-22(20)30(24)26/h2-13,15,24-26H,14H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 419.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6732864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).