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

C26H23N5O4 — CID 11340353

IUPAC1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccccc5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C26H23N5O4/c1-31-21-13-17(35-22-11-12-27-20-15-24(34-3)23(33-2)14-19(20)22)9-10-18(21)25(30-31)29-26(32)28-16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,28,29,30,32)
InChIKeyQSTJETGFFGWFHQ-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.57
Rot. Bonds6

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

1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea (PubChem CID 11340353) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea
PubChem CID11340353
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccccc5)nn(C)c4c3)c2cc1OC
InChIInChI=1S/C26H23N5O4/c1-31-21-13-17(35-22-11-12-27-20-15-24(34-3)23(33-2)14-19(20)22)9-10-18(21)25(30-31)29-26(32)28-16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,28,29,30,32)
InChIKeyQSTJETGFFGWFHQ-UHFFFAOYSA-N
XLogP5.57
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.57
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-phenylurea?
The IUPAC name of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea (CID 11340353) is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea?
The canonical SMILES for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea is COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccccc5)nn(C)c4c3)c2cc1OC.
What is the InChIKey of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea?
The InChIKey is QSTJETGFFGWFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-31-21-13-17(35-22-11-12-27-20-15-24(34-3)23(33-2)14-19(20)22)9-10-18(21)25(30-31)29-26(32)28-16-7-5-4-6-8-16/h4-15H,1-3H3,(H2,28,29,30,32).
What are the key properties of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea?
1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-phenylurea has a molecular weight of 469.50 g/mol, XLogP of 5.57, 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-phenylurea is sourced from PubChem (CID 11340353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).