3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one

C29H26N2O — CID 164511182

IUPAC3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
SMILESCc1ccc2cccnc2c1-n1c(-c2ccc(C(C)(C)C)cc2)cc2ccccc2c1=O
InChIInChI=1S/C29H26N2O/c1-19-11-12-21-9-7-17-30-26(21)27(19)31-25(18-22-8-5-6-10-24(22)28(31)32)20-13-15-23(16-14-20)29(2,3)4/h5-18H,1-4H3
InChIKeyJFTAQXMORNNPTJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.81
Rot. Bonds2

About 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one

3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one (PubChem CID 164511182) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
PubChem CID164511182
Molecular FormulaC29H26N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
SMILESCc1ccc2cccnc2c1-n1c(-c2ccc(C(C)(C)C)cc2)cc2ccccc2c1=O
InChIInChI=1S/C29H26N2O/c1-19-11-12-21-9-7-17-30-26(21)27(19)31-25(18-22-8-5-6-10-24(22)28(31)32)20-13-15-23(16-14-20)29(2,3)4/h5-18H,1-4H3
InChIKeyJFTAQXMORNNPTJ-UHFFFAOYSA-N
XLogP6.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
CID 164511180
7-methyl-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one
CID 164511196
8-[3-(9-benzo[h]quinolin-8-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinoline
CID 118487708
4-amino-5-(7-methylquinolin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329380
5,11-bis(benzo[h]quinolin-8-yl)indolo[3,2-b]carbazole
CID 118487867
6-(4-tert-butylphenyl)-12-methylindolo[2,1-a]isoquinoline
CID 71484408
1-methyl-5-quinolin-8-ylphenanthridin-6-one
CID 164682820
3-amino-2-(2,6-dichloro-3-methylphenyl)isoquinolin-1-one
CID 43162653
7-methyl-8-nitrosoquinoline
CID 88866337
2-[3-(4-tert-butylphenyl)imidazo[4,5-f][1,10]phenanthrolin-2-yl]anthracene-9,10-dione;bis(2-pyridin-2-ylpyridine);ruthenium(6+)
CID 71767861
2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline
CID 102529074
2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid
CID 123814607

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one (CID 164511182) is 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one is Cc1ccc2cccnc2c1-n1c(-c2ccc(C(C)(C)C)cc2)cc2ccccc2c1=O.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
The InChIKey is JFTAQXMORNNPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O/c1-19-11-12-21-9-7-17-30-26(21)27(19)31-25(18-22-8-5-6-10-24(22)28(31)32)20-13-15-23(16-14-20)29(2,3)4/h5-18H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one?
3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one has a molecular weight of 418.54 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one is sourced from PubChem (CID 164511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).