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

C19H15N4O2+ — CID 2020528

IUPAC(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-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]1c1ccco1
InChIInChI=1S/C19H14N4O2/c20-10-19(11-21)15(14-6-3-9-25-14)16(18(22)24)23-8-7-12-4-1-2-5-13(12)17(19)23/h1-9,15-17H,(H2,22,24)/p+1/t15-,16+,17-/m0/s1
InChIKeyGQBPQIBYXRTVJF-BBWFWOEESA-O
MW331.36 g/mol
LogP0.87
Rot. Bonds2

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

(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (PubChem CID 2020528) has the molecular formula C19H15N4O2+ and a molecular weight of 331.36 g/mol. Its IUPAC name is (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
PubChem CID2020528
Molecular FormulaC19H15N4O2+
Molecular Weight331.36 g/mol
Exact Mass331.12
IUPAC Name(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-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]1c1ccco1
InChIInChI=1S/C19H14N4O2/c20-10-19(11-21)15(14-6-3-9-25-14)16(18(22)24)23-8-7-12-4-1-2-5-13(12)17(19)23/h1-9,15-17H,(H2,22,24)/p+1/t15-,16+,17-/m0/s1
InChIKeyGQBPQIBYXRTVJF-BBWFWOEESA-O
XLogP0.87
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (CID 2020528) is (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-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-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The canonical SMILES for (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-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]1c1ccco1.
What is the InChIKey of (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The InChIKey is GQBPQIBYXRTVJF-BBWFWOEESA-O. The full InChI is InChI=1S/C19H14N4O2/c20-10-19(11-21)15(14-6-3-9-25-14)16(18(22)24)23-8-7-12-4-1-2-5-13(12)17(19)23/h1-9,15-17H,(H2,22,24)/p+1/t15-,16+,17-/m0/s1.
What are the key properties of (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is sourced from PubChem (CID 2020528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).