(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide

C21H16IN4O+ — CID 11946701

IUPAC(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
SMILESN#CC1(C#N)[C@@H]2c3ccccc3C=C[NH+]2[C@@H](C(N)=O)[C@@H]1c1cccc(I)c1
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)/p+1/t17-,18+,19-/m0/s1
InChIKeyWAPYYTNVDLAESG-OTWHNJEPSA-O
MW467.29 g/mol
LogP1.89
Rot. Bonds2

About (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide

(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (PubChem CID 11946701) has the molecular formula C21H16IN4O+ and a molecular weight of 467.29 g/mol. Its IUPAC name is (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
PubChem CID11946701
Molecular FormulaC21H16IN4O+
Molecular Weight467.29 g/mol
Exact Mass467.04
IUPAC Name(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
SMILESN#CC1(C#N)[C@@H]2c3ccccc3C=C[NH+]2[C@@H](C(N)=O)[C@@H]1c1cccc(I)c1
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)/p+1/t17-,18+,19-/m0/s1
InChIKeyWAPYYTNVDLAESG-OTWHNJEPSA-O
XLogP1.89
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (CID 11946701) is (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.
What is the SMILES notation for (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The canonical SMILES for (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is N#CC1(C#N)[C@@H]2c3ccccc3C=C[NH+]2[C@@H](C(N)=O)[C@@H]1c1cccc(I)c1.
What is the InChIKey of (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The InChIKey is WAPYYTNVDLAESG-OTWHNJEPSA-O. 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)/p+1/t17-,18+,19-/m0/s1.
What are the key properties of (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide has a molecular weight of 467.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is sourced from PubChem (CID 11946701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).