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

C27H25N5O5 — CID 11225774

IUPAC1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)cc1
InChIInChI=1S/C27H25N5O5/c1-32-22-13-18(37-23-11-12-28-21-15-25(36-4)24(35-3)14-20(21)23)9-10-19(22)26(31-32)30-27(33)29-16-5-7-17(34-2)8-6-16/h5-15H,1-4H3,(H2,29,30,31,33)
InChIKeyHLDPCWVHINDNOE-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.58
Rot. Bonds7

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

1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 11225774) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID11225774
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)cc1
InChIInChI=1S/C27H25N5O5/c1-32-22-13-18(37-23-11-12-28-21-15-25(36-4)24(35-3)14-20(21)23)9-10-19(22)26(31-32)30-27(33)29-16-5-7-17(34-2)8-6-16/h5-15H,1-4H3,(H2,29,30,31,33)
InChIKeyHLDPCWVHINDNOE-UHFFFAOYSA-N
XLogP5.58
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxyphenyl)urea?
The IUPAC name of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea (CID 11225774) is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)cc1.
What is the InChIKey of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is HLDPCWVHINDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-32-22-13-18(37-23-11-12-28-21-15-25(36-4)24(35-3)14-20(21)23)9-10-19(22)26(31-32)30-27(33)29-16-5-7-17(34-2)8-6-16/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-methoxyphenyl)urea?
1-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methylindazol-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 499.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyphenyl)urea is sourced from PubChem (CID 11225774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).