1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride

C31H43ClN4O4 — CID 23022657

IUPAC1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride
SMILESCOc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCCN1CCCCC1.Cl
InChIInChI=1S/C31H42N4O4.ClH/c1-31(2,3)14-16-33-30(36)34-23-9-11-24(12-10-23)39-27-13-15-32-26-22-29(28(37-4)21-25(26)27)38-20-8-19-35-17-6-5-7-18-35;/h9-13,15,21-22H,5-8,14,16-20H2,1-4H3,(H2,33,34,36);1H
InChIKeyASGLMNWOCNUAGK-UHFFFAOYSA-N
MW571.16 g/mol
LogP7.27
Rot. Bonds11

About 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride

1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride (PubChem CID 23022657) has the molecular formula C31H43ClN4O4 and a molecular weight of 571.16 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride
PubChem CID23022657
Molecular FormulaC31H43ClN4O4
Molecular Weight571.16 g/mol
Exact Mass570.30
IUPAC Name1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride
SMILESCOc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCCN1CCCCC1.Cl
InChIInChI=1S/C31H42N4O4.ClH/c1-31(2,3)14-16-33-30(36)34-23-9-11-24(12-10-23)39-27-13-15-32-26-22-29(28(37-4)21-25(26)27)38-20-8-19-35-17-6-5-7-18-35;/h9-13,15,21-22H,5-8,14,16-20H2,1-4H3,(H2,33,34,36);1H
InChIKeyASGLMNWOCNUAGK-UHFFFAOYSA-N
XLogP7.27
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.16
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea
CID 23022711
1-(3,3-dimethylbutyl)-3-[4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022811
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
CID 23022726
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-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022830
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-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-propylurea
CID 22667116
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride (CID 23022657) is 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)cc3)ccnc2cc1OCCCN1CCCCC1.Cl.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride?
The InChIKey is ASGLMNWOCNUAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4.ClH/c1-31(2,3)14-16-33-30(36)34-23-9-11-24(12-10-23)39-27-13-15-32-26-22-29(28(37-4)21-25(26)27)38-20-8-19-35-17-6-5-7-18-35;/h9-13,15,21-22H,5-8,14,16-20H2,1-4H3,(H2,33,34,36);1H.
What are the key properties of 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride?
1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride has a molecular weight of 571.16 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]urea;hydrochloride is sourced from PubChem (CID 23022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).