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

C29H29ClN4O4 — CID 58437752

IUPAC1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2
InChIInChI=1S/C29H29ClN4O4/c1-17(2)38-26-14-22-20(12-25(26)36-4)13-28(35)34(29(22)19-6-8-21(30)9-7-19)23-10-5-18(3)11-24(23)37-15-27-31-16-32-33-27/h5-12,14,17,29H,13,15-16H2,1-4H3
InChIKeyYVSDDRSYMRWPLL-UHFFFAOYSA-N
MW533.03 g/mol
LogP6.32
Rot. Bonds8

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

1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437752) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437752
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2
InChIInChI=1S/C29H29ClN4O4/c1-17(2)38-26-14-22-20(12-25(26)36-4)13-28(35)34(29(22)19-6-8-21(30)9-7-19)23-10-5-18(3)11-24(23)37-15-27-31-16-32-33-27/h5-12,14,17,29H,13,15-16H2,1-4H3
InChIKeyYVSDDRSYMRWPLL-UHFFFAOYSA-N
XLogP6.32
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

Nvp-cgm097
CID 53240420
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
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437650
2-[4-[(4-aminocyclohexyl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438092
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
CID 58438175
(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
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438247
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437752) is 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is YVSDDRSYMRWPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-17(2)38-26-14-22-20(12-25(26)36-4)13-28(35)34(29(22)19-6-8-21(30)9-7-19)23-10-5-18(3)11-24(23)37-15-27-31-16-32-33-27/h5-12,14,17,29H,13,15-16H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 533.03 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).