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

C36H52N2O3 — CID 170732885

IUPAC2,2-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
SMILESCC(C)c1ccc2c(c1)CN(C(=O)CCC(C)(C)OCCC(C)(C)C(=O)N1CCc3ccc(C(C)C)cc3C1)CC2
InChIInChI=1S/C36H52N2O3/c1-25(2)29-11-9-27-14-18-37(23-31(27)21-29)33(39)13-16-36(7,8)41-20-17-35(5,6)34(40)38-19-15-28-10-12-30(26(3)4)22-32(28)24-38/h9-12,21-22,25-26H,13-20,23-24H2,1-8H3
InChIKeyAAIGCFQVPIJANP-UHFFFAOYSA-N
MW560.82 g/mol
LogP7.39
Rot. Bonds10

About 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

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 (PubChem CID 170732885) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID170732885
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC Name2,2-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
SMILESCC(C)c1ccc2c(c1)CN(C(=O)CCC(C)(C)OCCC(C)(C)C(=O)N1CCc3ccc(C(C)C)cc3C1)CC2
InChIInChI=1S/C36H52N2O3/c1-25(2)29-11-9-27-14-18-37(23-31(27)21-29)33(39)13-16-36(7,8)41-20-17-35(5,6)34(40)38-19-15-28-10-12-30(26(3)4)22-32(28)24-38/h9-12,21-22,25-26H,13-20,23-24H2,1-8H3
InChIKeyAAIGCFQVPIJANP-UHFFFAOYSA-N
XLogP7.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2c(c1)CN(C(=O)CCC(C)(C)OCCC(C)(C)C(=O)N1CCc3ccc(C(C)C)cc3C1)CC2.
What is the InChIKey of 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?
The InChIKey is AAIGCFQVPIJANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-25(2)29-11-9-27-14-18-37(23-31(27)21-29)33(39)13-16-36(7,8)41-20-17-35(5,6)34(40)38-19-15-28-10-12-30(26(3)4)22-32(28)24-38/h9-12,21-22,25-26H,13-20,23-24H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 560.82 g/mol, XLogP of 7.39, 10 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-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 is sourced from PubChem (CID 170732885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).