(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide

C21H14Cl2N4O — CID 6578251

IUPAC(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESN#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H14Cl2N4O/c22-13-5-6-15(16(23)9-13)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18-,19+/m1/s1
InChIKeyKKLOEHIWPXZXEA-QRVBRYPASA-N
MW409.28 g/mol
LogP4.01
Rot. Bonds2

About (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide

(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 6578251) has the molecular formula C21H14Cl2N4O and a molecular weight of 409.28 g/mol. Its IUPAC name is (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID6578251
Molecular FormulaC21H14Cl2N4O
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESN#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H14Cl2N4O/c22-13-5-6-15(16(23)9-13)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18-,19+/m1/s1
InChIKeyKKLOEHIWPXZXEA-QRVBRYPASA-N
XLogP4.01
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6582789
(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 27725406
(2S,3R,10bR)-1,1-dicyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 7561844
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 41021072
(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7039555
(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1035861
(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6553380
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5286273
(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 129441445
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6356738
(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7758742

Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 6578251) is (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21.
What is the InChIKey of (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is KKLOEHIWPXZXEA-QRVBRYPASA-N. The full InChI is InChI=1S/C21H14Cl2N4O/c22-13-5-6-15(16(23)9-13)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18-,19+/m1/s1.
What are the key properties of (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 409.28 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 6578251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).