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

C23H20N4O3 — CID 41021072

IUPAC(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(N)=O)N3C=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)/t19-,20-,21+/m0/s1
InChIKeyPIHDTVDPNVAXPG-PCCBWWKXSA-N
MW400.44 g/mol
LogP2.72
Rot. Bonds4

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

(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 41021072) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID41021072
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1ccc([C@H]2[C@@H](C(N)=O)N3C=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)/t19-,20-,21+/m0/s1
InChIKeyPIHDTVDPNVAXPG-PCCBWWKXSA-N
XLogP2.72
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(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)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 92508946
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6578251
(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
(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669
(2S,3R,10bR)-1,1-dicyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 7561844
(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6584229

Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 41021072) is (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC.
What is the InChIKey of (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is PIHDTVDPNVAXPG-PCCBWWKXSA-N. 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)/t19-,20-,21+/m0/s1.
What are the key properties of (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 41021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).