N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

C36H39FN6O6 — CID 134134833

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)n(C)c2=O)cc1
InChIInChI=1S/C36H39FN6O6/c1-23-13-17-42(18-14-23)16-5-19-48-33-22-29-27(21-32(33)47-4)30(12-15-38-29)49-31-11-6-24(20-28(31)37)39-35(44)34-40-43(36(45)41(34)2)25-7-9-26(46-3)10-8-25/h6-12,15,20-23H,5,13-14,16-19H2,1-4H3,(H,39,44)
InChIKeyNOUYMHOJCIZCKZ-UHFFFAOYSA-N
MW670.74 g/mol
LogP5.82
Rot. Bonds12

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 134134833) has the molecular formula C36H39FN6O6 and a molecular weight of 670.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
PubChem CID134134833
Molecular FormulaC36H39FN6O6
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)n(C)c2=O)cc1
InChIInChI=1S/C36H39FN6O6/c1-23-13-17-42(18-14-23)16-5-19-48-33-22-29-27(21-32(33)47-4)30(12-15-38-29)49-31-11-6-24(20-28(31)37)39-35(44)34-40-43(36(45)41(34)2)25-7-9-26(46-3)10-8-25/h6-12,15,20-23H,5,13-14,16-19H2,1-4H3,(H,39,44)
InChIKeyNOUYMHOJCIZCKZ-UHFFFAOYSA-N
XLogP5.82
TPSA121.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (CID 134134833) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)n(C)c2=O)cc1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
The InChIKey is NOUYMHOJCIZCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O6/c1-23-13-17-42(18-14-23)16-5-19-48-33-22-29-27(21-32(33)47-4)30(12-15-38-29)49-31-11-6-24(20-28(31)37)39-35(44)34-40-43(36(45)41(34)2)25-7-9-26(46-3)10-8-25/h6-12,15,20-23H,5,13-14,16-19H2,1-4H3,(H,39,44).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 670.74 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134134833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).