3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone

C29H28N2O3 — CID 24718476

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)c(C)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C29H28N2O3/c1-20-27(29(32)30-16-15-21-7-4-5-8-23(21)19-30)18-28(22-11-13-25(33-2)14-12-22)31(20)24-9-6-10-26(17-24)34-3/h4-14,17-18H,15-16,19H2,1-3H3
InChIKeyOLIAKNPXKNSOEJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.67
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (PubChem CID 24718476) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
PubChem CID24718476
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)c(C)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C29H28N2O3/c1-20-27(29(32)30-16-15-21-7-4-5-8-23(21)19-30)18-28(22-11-13-25(33-2)14-12-22)31(20)24-9-6-10-26(17-24)34-3/h4-14,17-18H,15-16,19H2,1-3H3
InChIKeyOLIAKNPXKNSOEJ-UHFFFAOYSA-N
XLogP5.67
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone with MolForge

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Related Compounds

[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42665897
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42792061
(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665829
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065
N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 4256960
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
N-[4-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 3971348
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
3,4-dihydro-1H-isoquinolin-2-yl-(3-methoxynaphthalen-2-yl)methanone
CID 9113222
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (CID 24718476) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)c(C)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The InChIKey is OLIAKNPXKNSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-20-27(29(32)30-16-15-21-7-4-5-8-23(21)19-30)18-28(22-11-13-25(33-2)14-12-22)31(20)24-9-6-10-26(17-24)34-3/h4-14,17-18H,15-16,19H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone has a molecular weight of 452.55 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is sourced from PubChem (CID 24718476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).