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

C28H21N3O — CID 1377810

IUPAC(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1cccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1
InChIInChI=1S/C28H21N3O/c1-19-8-7-12-22(16-19)25-26(27(32)21-10-3-2-4-11-21)31-23-13-6-5-9-20(23)14-15-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25-,26+/m0/s1
InChIKeyNEGRGJKLFMGPJS-KKUQBAQOSA-N
MW415.50 g/mol
LogP5.28
Rot. Bonds3

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

(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 1377810) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID1377810
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1cccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1
InChIInChI=1S/C28H21N3O/c1-19-8-7-12-22(16-19)25-26(27(32)21-10-3-2-4-11-21)31-23-13-6-5-9-20(23)14-15-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25-,26+/m0/s1
InChIKeyNEGRGJKLFMGPJS-KKUQBAQOSA-N
XLogP5.28
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(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,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
(1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7361787
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4175500
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 126477810
(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6556372
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1R,2S,3aS)-1-benzoyl-2-naphthalen-1-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 92752712
(1S,2R,3aS)-1-acetyl-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26476414

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 1377810) is (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is Cc1cccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1.
What is the InChIKey of (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is NEGRGJKLFMGPJS-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H21N3O/c1-19-8-7-12-22(16-19)25-26(27(32)21-10-3-2-4-11-21)31-23-13-6-5-9-20(23)14-15-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25-,26+/m0/s1.
What are the key properties of (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 415.50 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 1377810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).