4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol

C29H29NO3 — CID 11751018

IUPAC4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol
SMILESCOc1cc2c(cc1OC)-c1c(-c3ccccc3)c(-c3cc(C)c(O)c(C)c3)c(C)n1CC2
InChIInChI=1S/C29H29NO3/c1-17-13-22(14-18(2)29(17)31)26-19(3)30-12-11-21-15-24(32-4)25(33-5)16-23(21)28(30)27(26)20-9-7-6-8-10-20/h6-10,13-16,31H,11-12H2,1-5H3
InChIKeyNIQNLTWGQXWWEB-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.69
Rot. Bonds4

About 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol

4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol (PubChem CID 11751018) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol.

Molecular Properties

Compound Name4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol
PubChem CID11751018
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol
SMILESCOc1cc2c(cc1OC)-c1c(-c3ccccc3)c(-c3cc(C)c(O)c(C)c3)c(C)n1CC2
InChIInChI=1S/C29H29NO3/c1-17-13-22(14-18(2)29(17)31)26-19(3)30-12-11-21-15-24(32-4)25(33-5)16-23(21)28(30)27(26)20-9-7-6-8-10-20/h6-10,13-16,31H,11-12H2,1-5H3
InChIKeyNIQNLTWGQXWWEB-UHFFFAOYSA-N
XLogP6.69
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol?
The IUPAC name of 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol (CID 11751018) is 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol.
What is the SMILES notation for 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol?
The canonical SMILES for 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol is COc1cc2c(cc1OC)-c1c(-c3ccccc3)c(-c3cc(C)c(O)c(C)c3)c(C)n1CC2.
What is the InChIKey of 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol?
The InChIKey is NIQNLTWGQXWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-17-13-22(14-18(2)29(17)31)26-19(3)30-12-11-21-15-24(32-4)25(33-5)16-23(21)28(30)27(26)20-9-7-6-8-10-20/h6-10,13-16,31H,11-12H2,1-5H3.
What are the key properties of 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol?
4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol has a molecular weight of 439.56 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9-dimethoxy-3-methyl-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)-2,6-dimethylphenol is sourced from PubChem (CID 11751018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).