ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one

C23H31NO3 — CID 144609811

IUPACethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
SMILESCC.CC.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C19H19NO3.2C2H6/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18;2*1-2/h4-12H,1-3H3,(H,20,21);2*1-2H3
InChIKeyZNBZNOAQHUEMPA-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.04
Rot. Bonds4

About ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one

ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one (PubChem CID 144609811) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Nameethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
PubChem CID144609811
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
SMILESCC.CC.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C19H19NO3.2C2H6/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18;2*1-2/h4-12H,1-3H3,(H,20,21);2*1-2H3
InChIKeyZNBZNOAQHUEMPA-UHFFFAOYSA-N
XLogP6.04
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126694462
3-(dimethylamino)-6-methoxy-2H-isoquinolin-1-one
CID 12608911
3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2,6-dihydro-2,6-naphthyridine-1,5-dione
CID 126682549
6-methoxy-2-(4-propan-2-yloxyphenyl)naphthalen-1-ol
CID 22145465
3-amino-6-(4-methoxyphenyl)-1H-pyridin-2-one
CID 82098987
3-(ethylaminomethyl)-6-(4-propan-2-yloxyphenyl)-1H-pyridin-2-one
CID 82517876
7-methoxy-2-(4-methoxyphenyl)-3H-quinazolin-4-one
CID 136593380
6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 82518162
6-methoxy-3-pentyl-2H-isoquinolin-1-one
CID 67872483
methane;6-methoxy-2H-isoquinolin-1-one
CID 143675508
4-chloro-7-methoxy-2-(4-propan-2-yloxyphenyl)quinoline
CID 70978267
6-methoxy-3-morpholin-4-yl-2H-isoquinolin-1-one
CID 22250132

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
The IUPAC name of ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one (CID 144609811) is ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one is CC.CC.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.
What is the InChIKey of ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
The InChIKey is ZNBZNOAQHUEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.2C2H6/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18;2*1-2/h4-12H,1-3H3,(H,20,21);2*1-2H3.
What are the key properties of ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one?
ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one has a molecular weight of 369.51 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 144609811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).