(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C26H25N3O — CID 6974594

IUPAC(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1cccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1
InChIInChI=1S/C26H25N3O/c1-17-8-7-10-19(14-17)22-23(24(30)25(2,3)4)29-20-11-6-5-9-18(20)12-13-21(29)26(22,15-27)16-28/h5-14,21-23H,1-4H3/t21-,22+,23-/m1/s1
InChIKeyVDKGDFVHPHDGSE-XPWALMASSA-N
MW395.51 g/mol
LogP5.01
Rot. Bonds2

About (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6974594) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6974594
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1cccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1
InChIInChI=1S/C26H25N3O/c1-17-8-7-10-19(14-17)22-23(24(30)25(2,3)4)29-20-11-6-5-9-18(20)12-13-21(29)26(22,15-27)16-28/h5-14,21-23H,1-4H3/t21-,22+,23-/m1/s1
InChIKeyVDKGDFVHPHDGSE-XPWALMASSA-N
XLogP5.01
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1377810
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 5301098
methyl 4-[(1R,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 40977275
methyl 4-[(1S,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 42554785
1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3625216
(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
(1S,2R,3aS)-1-acetyl-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26476414
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1R,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 2003598
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4175500

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 6974594) is (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is Cc1cccc([C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1.
What is the InChIKey of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is VDKGDFVHPHDGSE-XPWALMASSA-N. The full InChI is InChI=1S/C26H25N3O/c1-17-8-7-10-19(14-17)22-23(24(30)25(2,3)4)29-20-11-6-5-9-18(20)12-13-21(29)26(22,15-27)16-28/h5-14,21-23H,1-4H3/t21-,22+,23-/m1/s1.
What are the key properties of (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 395.51 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6974594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).