1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C27H29ClN2O3 — CID 53261723

IUPAC1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C27H29ClN2O3/c1-17(2)33-25-16-23-19(14-24(25)32-5)15-26(31)30(22-12-10-21(11-13-22)29(3)4)27(23)18-6-8-20(28)9-7-18/h6-14,16-17,27H,15H2,1-5H3
InChIKeyFSLIGGSDKPKMAE-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.88
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 53261723) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID53261723
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C27H29ClN2O3/c1-17(2)33-25-16-23-19(14-24(25)32-5)15-26(31)30(22-12-10-21(11-13-22)29(3)4)27(23)18-6-8-20(28)9-7-18/h6-14,16-17,27H,15H2,1-5H3
InChIKeyFSLIGGSDKPKMAE-UHFFFAOYSA-N
XLogP5.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 53261723) is 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is FSLIGGSDKPKMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-17(2)33-25-16-23-19(14-24(25)32-5)15-26(31)30(22-12-10-21(11-13-22)29(3)4)27(23)18-6-8-20(28)9-7-18/h6-14,16-17,27H,15H2,1-5H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 464.99 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53261723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).