(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide

C23H21N4O3+ — CID 7524407

IUPAC(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(N)=O)[NH+]3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC
InChIInChI=1S/C23H20N4O3/c1-29-17-8-7-15(11-18(17)30-2)19-20(22(26)28)27-10-9-14-5-3-4-6-16(14)21(27)23(19,12-24)13-25/h3-11,19-21H,1-2H3,(H2,26,28)/p+1/t19-,20+,21-/m1/s1
InChIKeyPIHDTVDPNVAXPG-QHAWAJNXSA-O
MW401.45 g/mol
LogP1.30
Rot. Bonds4

About (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide

(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (PubChem CID 7524407) has the molecular formula C23H21N4O3+ and a molecular weight of 401.45 g/mol. Its IUPAC name is (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
PubChem CID7524407
Molecular FormulaC23H21N4O3+
Molecular Weight401.45 g/mol
Exact Mass401.16
IUPAC Name(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(N)=O)[NH+]3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC
InChIInChI=1S/C23H20N4O3/c1-29-17-8-7-15(11-18(17)30-2)19-20(22(26)28)27-10-9-14-5-3-4-6-16(14)21(27)23(19,12-24)13-25/h3-11,19-21H,1-2H3,(H2,26,28)/p+1/t19-,20+,21-/m1/s1
InChIKeyPIHDTVDPNVAXPG-QHAWAJNXSA-O
XLogP1.30
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11946701
(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-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 2020528
(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11890058
(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 7242336
(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 6584373
3-(3,4-dimethoxybenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3804118
(2S,3S,10bR)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6350717
(2R,3R,10bS)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6566381
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4175500
(1S,2R,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 93009673
(1R,2R,3aS)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 23849710

Frequently Asked Questions

What is the IUPAC name of (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The IUPAC name of (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (CID 7524407) is (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.
What is the SMILES notation for (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The canonical SMILES for (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is COc1ccc([C@@H]2[C@@H](C(N)=O)[NH+]3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC.
What is the InChIKey of (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The InChIKey is PIHDTVDPNVAXPG-QHAWAJNXSA-O. The full InChI is InChI=1S/C23H20N4O3/c1-29-17-8-7-15(11-18(17)30-2)19-20(22(26)28)27-10-9-14-5-3-4-6-16(14)21(27)23(19,12-24)13-25/h3-11,19-21H,1-2H3,(H2,26,28)/p+1/t19-,20+,21-/m1/s1.
What are the key properties of (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is sourced from PubChem (CID 7524407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).