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

C28H28ClN5O4 — CID 53262652

IUPAC1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2
InChIInChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)
InChIKeyFOCZOWVAISYOAB-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.22
Rot. Bonds9

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

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 53262652) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID53262652
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC Name1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2
InChIInChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)
InChIKeyFOCZOWVAISYOAB-UHFFFAOYSA-N
XLogP5.22
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (CID 53262652) is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is FOCZOWVAISYOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33).
What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 534.02 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 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-(2H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53262652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).