1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea

C25H23Br2N3O3 — CID 4984009

IUPAC1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3Br)cc1)=NCC2
InChIInChI=1S/C25H23Br2N3O3/c1-32-23-12-16-9-10-28-22(19(16)14-24(23)33-2)11-15-3-6-18(7-4-15)29-25(31)30-21-8-5-17(26)13-20(21)27/h3-8,12-14H,9-11H2,1-2H3,(H2,29,30,31)
InChIKeyPWSZXLPDHFXNBV-UHFFFAOYSA-N
MW573.29 g/mol
LogP6.46
Rot. Bonds6

About 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea

1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea (PubChem CID 4984009) has the molecular formula C25H23Br2N3O3 and a molecular weight of 573.29 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
PubChem CID4984009
Molecular FormulaC25H23Br2N3O3
Molecular Weight573.29 g/mol
Exact Mass571.01
IUPAC Name1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3Br)cc1)=NCC2
InChIInChI=1S/C25H23Br2N3O3/c1-32-23-12-16-9-10-28-22(19(16)14-24(23)33-2)11-15-3-6-18(7-4-15)29-25(31)30-21-8-5-17(26)13-20(21)27/h3-8,12-14H,9-11H2,1-2H3,(H2,29,30,31)
InChIKeyPWSZXLPDHFXNBV-UHFFFAOYSA-N
XLogP6.46
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.29
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea (CID 4984009) is 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea is COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3Br)cc1)=NCC2.
What is the InChIKey of 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?
The InChIKey is PWSZXLPDHFXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O3/c1-32-23-12-16-9-10-28-22(19(16)14-24(23)33-2)11-15-3-6-18(7-4-15)29-25(31)30-21-8-5-17(26)13-20(21)27/h3-8,12-14H,9-11H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea?
1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea has a molecular weight of 573.29 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)-3-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 4984009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).