3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

C24H20N2O5 — CID 2816195

IUPAC3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(C)=O)n1CC2
InChIInChI=1S/C24H20N2O5/c1-13(27)23-22(15-4-5-18-21(9-15)31-12-30-18)17(11-25)24-16-10-20(29-3)19(28-2)8-14(16)6-7-26(23)24/h4-5,8-10H,6-7,12H2,1-3H3
InChIKeyAZEHTBXERHPRPU-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.20
Rot. Bonds4

About 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (PubChem CID 2816195) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
PubChem CID2816195
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(C)=O)n1CC2
InChIInChI=1S/C24H20N2O5/c1-13(27)23-22(15-4-5-18-21(9-15)31-12-30-18)17(11-25)24-16-10-20(29-3)19(28-2)8-14(16)6-7-26(23)24/h4-5,8-10H,6-7,12H2,1-3H3
InChIKeyAZEHTBXERHPRPU-UHFFFAOYSA-N
XLogP4.20
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (CID 2816195) is 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(C)=O)n1CC2.
What is the InChIKey of 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The InChIKey is AZEHTBXERHPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-13(27)23-22(15-4-5-18-21(9-15)31-12-30-18)17(11-25)24-16-10-20(29-3)19(28-2)8-14(16)6-7-26(23)24/h4-5,8-10H,6-7,12H2,1-3H3.
What are the key properties of 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile has a molecular weight of 416.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 2816195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).