(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C28H29N3O4 — CID 92508946

IUPAC(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCOc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC
InChIInChI=1S/C28H29N3O4/c1-27(2,3)26(32)23-22(18-13-20(33-4)24(35-6)21(14-18)34-5)28(15-29,16-30)25-19-10-8-7-9-17(19)11-12-31(23)25/h7-14,22-23,25H,1-6H3/t22-,23-,25-/m1/s1
InChIKeyNJKVAFLMZSCYOK-VDKIKQQVSA-N
MW471.56 g/mol
LogP4.85
Rot. Bonds5

About (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 92508946) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID92508946
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCOc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC
InChIInChI=1S/C28H29N3O4/c1-27(2,3)26(32)23-22(18-13-20(33-4)24(35-6)21(14-18)34-5)28(15-29,16-30)25-19-10-8-7-9-17(19)11-12-31(23)25/h7-14,22-23,25H,1-6H3/t22-,23-,25-/m1/s1
InChIKeyNJKVAFLMZSCYOK-VDKIKQQVSA-N
XLogP4.85
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile with MolForge

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Related Compounds

(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
(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6356738
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 41021072
(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-naphthalen-1-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6553380
(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 129441445
(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669
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
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7039555
(2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 92509013

Frequently Asked Questions

What is the IUPAC name of (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (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) is (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is COc1cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc(OC)c1OC.
What is the InChIKey of (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is NJKVAFLMZSCYOK-VDKIKQQVSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-27(2,3)26(32)23-22(18-13-20(33-4)24(35-6)21(14-18)34-5)28(15-29,16-30)25-19-10-8-7-9-17(19)11-12-31(23)25/h7-14,22-23,25H,1-6H3/t22-,23-,25-/m1/s1.
What are the key properties of (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 471.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 92508946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).