2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C35H50N2O3 — CID 170732879

IUPAC2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCC(C)c1ccc2c(c1)CN(C(=O)CC(C)(C)OCCC(C)(C)C(=O)N1CCc3ccc(C(C)C)cc3C1)CC2
InChIInChI=1S/C35H50N2O3/c1-24(2)28-11-9-26-13-16-36(22-30(26)19-28)32(38)21-35(7,8)40-18-15-34(5,6)33(39)37-17-14-27-10-12-29(25(3)4)20-31(27)23-37/h9-12,19-20,24-25H,13-18,21-23H2,1-8H3
InChIKeyJETTZDRRDYOYFJ-UHFFFAOYSA-N
MW546.80 g/mol
LogP7.00
Rot. Bonds9

About 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 170732879) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID170732879
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCC(C)c1ccc2c(c1)CN(C(=O)CC(C)(C)OCCC(C)(C)C(=O)N1CCc3ccc(C(C)C)cc3C1)CC2
InChIInChI=1S/C35H50N2O3/c1-24(2)28-11-9-26-13-16-36(22-30(26)19-28)32(38)21-35(7,8)40-18-15-34(5,6)33(39)37-17-14-27-10-12-29(25(3)4)20-31(27)23-37/h9-12,19-20,24-25H,13-18,21-23H2,1-8H3
InChIKeyJETTZDRRDYOYFJ-UHFFFAOYSA-N
XLogP7.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-4-[2-methyl-5-oxo-5-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 170732885
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628029
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
2-(1-ethyltriazol-4-yl)-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 136565538
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456931
[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166331683
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 170732879) is 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is CC(C)c1ccc2c(c1)CN(C(=O)CC(C)(C)OCCC(C)(C)C(=O)N1CCc3ccc(C(C)C)cc3C1)CC2.
What is the InChIKey of 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is JETTZDRRDYOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-24(2)28-11-9-26-13-16-36(22-30(26)19-28)32(38)21-35(7,8)40-18-15-34(5,6)33(39)37-17-14-27-10-12-29(25(3)4)20-31(27)23-37/h9-12,19-20,24-25H,13-18,21-23H2,1-8H3.
What are the key properties of 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 546.80 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-methyl-4-oxo-4-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-yl]oxy-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 170732879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).