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

C25H26N2O3 — CID 11281099

IUPAC2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)-c1c(C#N)c(-c3cc(C)c(O)c(C)c3)c(C)n1C(C)C2
InChIInChI=1S/C25H26N2O3/c1-13-7-18(8-14(2)25(13)28)23-16(4)27-15(3)9-17-10-21(29-5)22(30-6)11-19(17)24(27)20(23)12-26/h7-8,10-11,15,28H,9H2,1-6H3
InChIKeyDCWPFDXKSJJHSN-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.46
Rot. Bonds3

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

2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (PubChem CID 11281099) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
PubChem CID11281099
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OC)-c1c(C#N)c(-c3cc(C)c(O)c(C)c3)c(C)n1C(C)C2
InChIInChI=1S/C25H26N2O3/c1-13-7-18(8-14(2)25(13)28)23-16(4)27-15(3)9-17-10-21(29-5)22(30-6)11-19(17)24(27)20(23)12-26/h7-8,10-11,15,28H,9H2,1-6H3
InChIKeyDCWPFDXKSJJHSN-UHFFFAOYSA-N
XLogP5.46
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole
CID 72723052
[2-Hydroxymethyl-3-(4-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]-isoquinolin-1-yl]methanol
CID 42597686
[3-(3,4-Dimethoxyphenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597687
2-[[2-(3,4-Dimethoxyphenyl)ethyl-methylamino]methyl]-4-(6-methoxy-2-pyridinyl)phenol
CID 135971368
1-Ethyl-6,7-dimethoxy-3-methyl-4-isoquinolinecarbonitrile
CID 617877
6-Butyl-3,9-dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
CID 10522543
6-Butyl-3,9,10-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline-12-carbonitrile
CID 44345220
4-[8,9-Dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
CID 44817657
2,3-Dimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483588
2,3-Dimethoxy-10-(trifluoromethyl)-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483597
[2-(Hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 53320734
10-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-10-methyl-5H-pyrrolo[1,2-b]isoquinoline
CID 164621175

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile (CID 11281099) is 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-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)n1C(C)C2.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
The InChIKey is DCWPFDXKSJJHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-13-7-18(8-14(2)25(13)28)23-16(4)27-15(3)9-17-10-21(29-5)22(30-6)11-19(17)24(27)20(23)12-26/h7-8,10-11,15,28H,9H2,1-6H3.
What are the key properties of 2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile?
2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile has a molecular weight of 402.49 g/mol, XLogP of 5.46, 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-3,5-dimethyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile is sourced from PubChem (CID 11281099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).