1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea

C27H25N5O4 — CID 11167612

IUPAC1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C)cc5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C27H25N5O4/c1-16-5-7-17(8-6-16)29-27(33)30-26-19-10-9-18(13-22(19)32(2)31-26)36-23-11-12-28-21-15-25(35-4)24(34-3)14-20(21)23/h5-15H,1-4H3,(H2,29,30,31,33)
InChIKeyILJAQTWNHCZSRL-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.88
Rot. Bonds6

About 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea

1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea (PubChem CID 11167612) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea
PubChem CID11167612
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C)cc5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C27H25N5O4/c1-16-5-7-17(8-6-16)29-27(33)30-26-19-10-9-18(13-22(19)32(2)31-26)36-23-11-12-28-21-15-25(35-4)24(34-3)14-20(21)23/h5-15H,1-4H3,(H2,29,30,31,33)
InChIKeyILJAQTWNHCZSRL-UHFFFAOYSA-N
XLogP5.88
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea (CID 11167612) is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea is COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C)cc5)nn(C)c4c3)c2cc1OC.
What is the InChIKey of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea?
The InChIKey is ILJAQTWNHCZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-16-5-7-17(8-6-16)29-27(33)30-26-19-10-9-18(13-22(19)32(2)31-26)36-23-11-12-28-21-15-25(35-4)24(34-3)14-20(21)23/h5-15H,1-4H3,(H2,29,30,31,33).
What are the key properties of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea?
1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea has a molecular weight of 483.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 11167612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).