2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

C24H24N2O3 — CID 11234624

IUPAC2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)-c1c(C#N)c(-c3cc(C)c(O)c(C)c3)c(C)n1CC2
InChIInChI=1S/C24H24N2O3/c1-13-8-17(9-14(2)24(13)27)22-15(3)26-7-6-16-10-20(28-4)21(29-5)11-18(16)23(26)19(22)12-25/h8-11,27H,6-7H2,1-5H3
InChIKeyMOJHLVMOOMEVLS-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.90
Rot. Bonds3

About 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile

2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (PubChem CID 11234624) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
PubChem CID11234624
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)-c1c(C#N)c(-c3cc(C)c(O)c(C)c3)c(C)n1CC2
InChIInChI=1S/C24H24N2O3/c1-13-8-17(9-14(2)24(13)27)22-15(3)26-7-6-16-10-20(28-4)21(29-5)11-18(16)23(26)19(22)12-25/h8-11,27H,6-7H2,1-5H3
InChIKeyMOJHLVMOOMEVLS-UHFFFAOYSA-N
XLogP4.90
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (CID 11234624) is 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is COc1cc2c(cc1OC)-c1c(C#N)c(-c3cc(C)c(O)c(C)c3)c(C)n1CC2.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The InChIKey is MOJHLVMOOMEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-13-8-17(9-14(2)24(13)27)22-15(3)26-7-6-16-10-20(28-4)21(29-5)11-18(16)23(26)19(22)12-25/h8-11,27H,6-7H2,1-5H3.
What are the key properties of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 11234624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).