1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea

C24H27N3O4 — CID 50907751

IUPAC1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea
SMILESCOc1ccc(-c2cc3cc4c(cc3c(N(C(=O)NC(C)C)C(C)C)n2)OCO4)cc1
InChIInChI=1S/C24H27N3O4/c1-14(2)25-24(28)27(15(3)4)23-19-12-22-21(30-13-31-22)11-17(19)10-20(26-23)16-6-8-18(29-5)9-7-16/h6-12,14-15H,13H2,1-5H3,(H,25,28)
InChIKeyJXNXARVPFWSQNN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.97
Rot. Bonds5

About 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea

1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea (PubChem CID 50907751) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea.

Molecular Properties

Compound Name1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea
PubChem CID50907751
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea
SMILESCOc1ccc(-c2cc3cc4c(cc3c(N(C(=O)NC(C)C)C(C)C)n2)OCO4)cc1
InChIInChI=1S/C24H27N3O4/c1-14(2)25-24(28)27(15(3)4)23-19-12-22-21(30-13-31-22)11-17(19)10-20(26-23)16-6-8-18(29-5)9-7-16/h6-12,14-15H,13H2,1-5H3,(H,25,28)
InChIKeyJXNXARVPFWSQNN-UHFFFAOYSA-N
XLogP4.97
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea?
The IUPAC name of 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea (CID 50907751) is 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea.
What is the SMILES notation for 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea?
The canonical SMILES for 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea is COc1ccc(-c2cc3cc4c(cc3c(N(C(=O)NC(C)C)C(C)C)n2)OCO4)cc1.
What is the InChIKey of 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea?
The InChIKey is JXNXARVPFWSQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14(2)25-24(28)27(15(3)4)23-19-12-22-21(30-13-31-22)11-17(19)10-20(26-23)16-6-8-18(29-5)9-7-16/h6-12,14-15H,13H2,1-5H3,(H,25,28).
What are the key properties of 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea?
1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea has a molecular weight of 421.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-di(propan-2-yl)urea is sourced from PubChem (CID 50907751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).