(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C28H20ClN3O2 — CID 11862094

IUPAC(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C28H20ClN3O2/c1-34-22-13-8-19(9-14-22)25-26(27(33)20-6-11-21(29)12-7-20)32-23-5-3-2-4-18(23)10-15-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3/t24-,25-,26+/m1/s1
InChIKeyUJKGFRANQLGNLS-CYXNTTPDSA-N
MW465.94 g/mol
LogP5.63
Rot. Bonds4

About (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 11862094) has the molecular formula C28H20ClN3O2 and a molecular weight of 465.94 g/mol. Its IUPAC name is (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID11862094
Molecular FormulaC28H20ClN3O2
Molecular Weight465.94 g/mol
Exact Mass465.12
IUPAC Name(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C28H20ClN3O2/c1-34-22-13-8-19(9-14-22)25-26(27(33)20-6-11-21(29)12-7-20)32-23-5-3-2-4-18(23)10-15-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3/t24-,25-,26+/m1/s1
InChIKeyUJKGFRANQLGNLS-CYXNTTPDSA-N
XLogP5.63
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3700756
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40909641
(1S,2R,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 93009673
(1R,2R,3aS)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 23849710
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479
[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
CID 40961119
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 (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 11862094) is (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1.
What is the InChIKey of (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is UJKGFRANQLGNLS-CYXNTTPDSA-N. The full InChI is InChI=1S/C28H20ClN3O2/c1-34-22-13-8-19(9-14-22)25-26(27(33)20-6-11-21(29)12-7-20)32-23-5-3-2-4-18(23)10-15-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3/t24-,25-,26+/m1/s1.
What are the key properties of (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 465.94 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 11862094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).