1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea

C31H41FN4O5 — CID 23022830

IUPAC1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(F)c3)ccnc2cc1OCCCN1CCC(O)CC1
InChIInChI=1S/C31H41FN4O5/c1-31(2,3)11-13-34-30(38)35-25-7-6-22(18-24(25)32)41-27-8-12-33-26-20-29(28(39-4)19-23(26)27)40-17-5-14-36-15-9-21(37)10-16-36/h6-8,12,18-21,37H,5,9-11,13-17H2,1-4H3,(H2,34,35,38)
InChIKeyCPKOLLOMDXKEIV-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.96
Rot. Bonds11

About 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea

1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea (PubChem CID 23022830) has the molecular formula C31H41FN4O5 and a molecular weight of 568.69 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
PubChem CID23022830
Molecular FormulaC31H41FN4O5
Molecular Weight568.69 g/mol
Exact Mass568.31
IUPAC Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(F)c3)ccnc2cc1OCCCN1CCC(O)CC1
InChIInChI=1S/C31H41FN4O5/c1-31(2,3)11-13-34-30(38)35-25-7-6-22(18-24(25)32)41-27-8-12-33-26-20-29(28(39-4)19-23(26)27)40-17-5-14-36-15-9-21(37)10-16-36/h6-8,12,18-21,37H,5,9-11,13-17H2,1-4H3,(H2,34,35,38)
InChIKeyCPKOLLOMDXKEIV-UHFFFAOYSA-N
XLogP5.96
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylbutyl)-3-[4-[6-[3-(4-hydroxypiperidin-1-yl)propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022632
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022811
1-[3-chloro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022831
1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride
CID 23022657
1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea
CID 23022711
1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022631
1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022693
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-propylurea
CID 22667116
1-(3,3-dimethylbutyl)-3-[3-fluoro-4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxymethoxy]quinolin-4-yl]oxyphenyl]urea
CID 69060807
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
CID 23022726

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea (CID 23022830) is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(F)c3)ccnc2cc1OCCCN1CCC(O)CC1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?
The InChIKey is CPKOLLOMDXKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O5/c1-31(2,3)11-13-34-30(38)35-25-7-6-22(18-24(25)32)41-27-8-12-33-26-20-29(28(39-4)19-23(26)27)40-17-5-14-36-15-9-21(37)10-16-36/h6-8,12,18-21,37H,5,9-11,13-17H2,1-4H3,(H2,34,35,38).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea?
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea has a molecular weight of 568.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 23022830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).