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

C22H17N3O2 — CID 7060225

IUPAC(1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C22H17N3O2/c23-12-22(13-24)18-10-9-14-4-1-2-5-16(14)25(18)20(21(26)15-7-8-15)19(22)17-6-3-11-27-17/h1-6,9-11,15,18-20H,7-8H2/t18-,19+,20+/m1/s1
InChIKeyIBMRZRRRACSWAL-AABGKKOBSA-N
MW355.40 g/mol
LogP3.66
Rot. Bonds3

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

(1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 7060225) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID7060225
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name(1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C22H17N3O2/c23-12-22(13-24)18-10-9-14-4-1-2-5-16(14)25(18)20(21(26)15-7-8-15)19(22)17-6-3-11-27-17/h1-6,9-11,15,18-20H,7-8H2/t18-,19+,20+/m1/s1
InChIKeyIBMRZRRRACSWAL-AABGKKOBSA-N
XLogP3.66
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3625216
methyl (1S,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40575581
(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6949512
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1039986
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6579547
(1R,2R,3aR)-1-benzoyl-2-(furan-2-yl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40979503
(1S,2R,3aS)-1-acetyl-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26476414
(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6974594
(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6556372
1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5028793

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 7060225) is (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is IBMRZRRRACSWAL-AABGKKOBSA-N. The full InChI is InChI=1S/C22H17N3O2/c23-12-22(13-24)18-10-9-14-4-1-2-5-16(14)25(18)20(21(26)15-7-8-15)19(22)17-6-3-11-27-17/h1-6,9-11,15,18-20H,7-8H2/t18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 355.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-1-(cyclopropanecarbonyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 7060225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).