methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate

C24H19N3O3 — CID 3154906

IUPACmethyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)N3C=Cc4ccccc4C3C2(C#N)C#N)cc1
InChIInChI=1S/C24H19N3O3/c1-15(28)21-20(17-7-9-18(10-8-17)23(29)30-2)24(13-25,14-26)22-19-6-4-3-5-16(19)11-12-27(21)22/h3-12,20-22H,1-2H3
InChIKeyTTYFPQQXVOHDAF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.59
Rot. Bonds3

About methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate

methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate (PubChem CID 3154906) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
PubChem CID3154906
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Namemethyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)N3C=Cc4ccccc4C3C2(C#N)C#N)cc1
InChIInChI=1S/C24H19N3O3/c1-15(28)21-20(17-7-9-18(10-8-17)23(29)30-2)24(13-25,14-26)22-19-6-4-3-5-16(19)11-12-27(21)22/h3-12,20-22H,1-2H3
InChIKeyTTYFPQQXVOHDAF-UHFFFAOYSA-N
XLogP3.59
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate with MolForge

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Related Compounds

(2R,3S,10bR)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 92509013
(2S,3S,10bS)-3-acetyl-2-(4-propan-2-yloxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7008285
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5286273
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 17386989
(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7039555
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
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 41021072
methyl 4-[(1S,2S,3aR)-1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 6549642
methyl 4-(1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3156379
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate?
The IUPAC name of methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate (CID 3154906) is methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate is COC(=O)c1ccc(C2C(C(C)=O)N3C=Cc4ccccc4C3C2(C#N)C#N)cc1.
What is the InChIKey of methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate?
The InChIKey is TTYFPQQXVOHDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-15(28)21-20(17-7-9-18(10-8-17)23(29)30-2)24(13-25,14-26)22-19-6-4-3-5-16(19)11-12-27(21)22/h3-12,20-22H,1-2H3.
What are the key properties of methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate?
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 3154906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).