1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one

C29H29ClN4O4 — CID 153174709

IUPAC1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2
InChIInChI=1S/C29H29ClN4O4/c1-4-36-25-13-20-14-28(35)34(23-11-6-18(3)12-24(23)38-16-27-31-17-32-33-27)29(19-7-9-21(30)10-8-19)22(20)15-26(25)37-5-2/h6-13,15,29H,4-5,14,16-17H2,1-3H3
InChIKeyWEXYXOAHDLQGIU-UHFFFAOYSA-N
MW533.03 g/mol
LogP6.33
Rot. Bonds9

About 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 153174709) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID153174709
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2
InChIInChI=1S/C29H29ClN4O4/c1-4-36-25-13-20-14-28(35)34(23-11-6-18(3)12-24(23)38-16-27-31-17-32-33-27)29(19-7-9-21(30)10-8-19)22(20)15-26(25)37-5-2/h6-13,15,29H,4-5,14,16-17H2,1-3H3
InChIKeyWEXYXOAHDLQGIU-UHFFFAOYSA-N
XLogP6.33
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-bis(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3(2H)-one
CID 3333234
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262603
1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
CID 53262652
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437598
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438199
(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438322
1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3(2H)-one
CID 5037958
1-(4-Chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 53261723
7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-(hydroxymethyl)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262651
1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide
CID 58437629
1-(4-Chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one
CID 58437639
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437663

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (CID 153174709) is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is WEXYXOAHDLQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-4-36-25-13-20-14-28(35)34(23-11-6-18(3)12-24(23)38-16-27-31-17-32-33-27)29(19-7-9-21(30)10-8-19)22(20)15-26(25)37-5-2/h6-13,15,29H,4-5,14,16-17H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 533.03 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 153174709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).