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

C30H36ClN3O3 — CID 67389376

IUPAC7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1N(C)C
InChIInChI=1S/C30H36ClN3O3/c1-8-19(2)37-28-18-25-20(15-27(28)36-7)16-29(35)34(23-12-10-22(11-13-23)32(3)4)30(25)24-14-9-21(31)17-26(24)33(5)6/h9-15,17-19,30H,8,16H2,1-7H3
InChIKeyUCGICFRBXLRKKA-UHFFFAOYSA-N
MW522.09 g/mol
LogP6.34
Rot. Bonds8

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

7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67389376) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID67389376
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC Name7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1N(C)C
InChIInChI=1S/C30H36ClN3O3/c1-8-19(2)37-28-18-25-20(15-27(28)36-7)16-29(35)34(23-12-10-22(11-13-23)32(3)4)30(25)24-14-9-21(31)17-26(24)33(5)6/h9-15,17-19,30H,8,16H2,1-7H3
InChIKeyUCGICFRBXLRKKA-UHFFFAOYSA-N
XLogP6.34
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 56.34
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 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 67389376) is 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1N(C)C.
What is the InChIKey of 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is UCGICFRBXLRKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3/c1-8-19(2)37-28-18-25-20(15-27(28)36-7)16-29(35)34(23-12-10-22(11-13-23)32(3)4)30(25)24-14-9-21(31)17-26(24)33(5)6/h9-15,17-19,30H,8,16H2,1-7H3.
What are the key properties of 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 522.09 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-1-[4-chloro-2-(dimethylamino)phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).