(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C31H27Cl2N3O — CID 5284685

IUPAC(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C31H27Cl2N3O/c32-22-6-7-23(24(33)12-22)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)36-25-4-2-1-3-21(25)5-8-26(36)31(27,16-34)17-35/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27-,28+,30?/m1/s1
InChIKeyPLPYIOUTUPSPMU-VYOWOUGHSA-N
MW528.48 g/mol
LogP7.18
Rot. Bonds3

About (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 5284685) has the molecular formula C31H27Cl2N3O and a molecular weight of 528.48 g/mol. Its IUPAC name is (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID5284685
Molecular FormulaC31H27Cl2N3O
Molecular Weight528.48 g/mol
Exact Mass527.15
IUPAC Name(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C31H27Cl2N3O/c32-22-6-7-23(24(33)12-22)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)36-25-4-2-1-3-21(25)5-8-26(36)31(27,16-34)17-35/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27-,28+,30?/m1/s1
InChIKeyPLPYIOUTUPSPMU-VYOWOUGHSA-N
XLogP7.18
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-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)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 5284685) is (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is PLPYIOUTUPSPMU-VYOWOUGHSA-N. The full InChI is InChI=1S/C31H27Cl2N3O/c32-22-6-7-23(24(33)12-22)27-28(29(37)30-13-18-9-19(14-30)11-20(10-18)15-30)36-25-4-2-1-3-21(25)5-8-26(36)31(27,16-34)17-35/h1-8,12,18-20,26-28H,9-11,13-15H2/t18?,19?,20?,26-,27-,28+,30?/m1/s1.
What are the key properties of (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 528.48 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 5284685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).