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

C30H28ClN3O3 — CID 58437808

IUPAC1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OCc1ccncc1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C30H28ClN3O3/c1-33(2)24-8-10-25(11-9-24)34-29(35)17-22-16-27(36-3)28(37-19-20-12-14-32-15-13-20)18-26(22)30(34)21-4-6-23(31)7-5-21/h4-16,18,30H,17,19H2,1-3H3
InChIKeyKLDRBTPRFBFGBX-UHFFFAOYSA-N
MW514.03 g/mol
LogP6.07
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one (PubChem CID 58437808) has the molecular formula C30H28ClN3O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one
PubChem CID58437808
Molecular FormulaC30H28ClN3O3
Molecular Weight514.03 g/mol
Exact Mass513.18
IUPAC Name1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OCc1ccncc1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C30H28ClN3O3/c1-33(2)24-8-10-25(11-9-24)34-29(35)17-22-16-27(36-3)28(37-19-20-12-14-32-15-13-20)18-26(22)30(34)21-4-6-23(31)7-5-21/h4-16,18,30H,17,19H2,1-3H3
InChIKeyKLDRBTPRFBFGBX-UHFFFAOYSA-N
XLogP6.07
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one (CID 58437808) is 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OCc1ccncc1)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-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The InChIKey is KLDRBTPRFBFGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3/c1-33(2)24-8-10-25(11-9-24)34-29(35)17-22-16-27(36-3)28(37-19-20-12-14-32-15-13-20)18-26(22)30(34)21-4-6-23(31)7-5-21/h4-16,18,30H,17,19H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one has a molecular weight of 514.03 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).