(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide

C21H15IN4O — CID 27725406

IUPAC(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESN#CC1(C#N)[C@H](c2cccc(I)c2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H15IN4O/c22-15-6-3-5-14(10-15)17-18(20(25)27)26-9-8-13-4-1-2-7-16(13)19(26)21(17,11-23)12-24/h1-10,17-19H,(H2,25,27)/t17-,18+,19-/m1/s1
InChIKeyWAPYYTNVDLAESG-CEXWTWQISA-N
MW466.28 g/mol
LogP3.30
Rot. Bonds2

About (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide

(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 27725406) has the molecular formula C21H15IN4O and a molecular weight of 466.28 g/mol. Its IUPAC name is (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID27725406
Molecular FormulaC21H15IN4O
Molecular Weight466.28 g/mol
Exact Mass466.03
IUPAC Name(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESN#CC1(C#N)[C@H](c2cccc(I)c2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H15IN4O/c22-15-6-3-5-14(10-15)17-18(20(25)27)26-9-8-13-4-1-2-7-16(13)19(26)21(17,11-23)12-24/h1-10,17-19H,(H2,25,27)/t17-,18+,19-/m1/s1
InChIKeyWAPYYTNVDLAESG-CEXWTWQISA-N
XLogP3.30
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6582789
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 41021072
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6578251
(2S,3R,10bR)-1,1-dicyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 7561844
(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7039555
(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11946701
(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
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5286273
3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3310136
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-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 27725406) is (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is N#CC1(C#N)[C@H](c2cccc(I)c2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21.
What is the InChIKey of (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is WAPYYTNVDLAESG-CEXWTWQISA-N. The full InChI is InChI=1S/C21H15IN4O/c22-15-6-3-5-14(10-15)17-18(20(25)27)26-9-8-13-4-1-2-7-16(13)19(26)21(17,11-23)12-24/h1-10,17-19H,(H2,25,27)/t17-,18+,19-/m1/s1.
What are the key properties of (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 466.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 27725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).