5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide

C25H32FN3O2 — CID 143497971

IUPAC5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide
SMILESC=C(/C=C\C(=C)CCNC(=O)c1c(C)c(N(C)C(C)CC)c2cccnc2c1O)CF
InChIInChI=1S/C25H32FN3O2/c1-7-18(4)29(6)23-19(5)21(24(30)22-20(23)9-8-13-27-22)25(31)28-14-12-16(2)10-11-17(3)15-26/h8-11,13,18,30H,2-3,7,12,14-15H2,1,4-6H3,(H,28,31)/b11-10-
InChIKeyPWDDKQVEMXUZNQ-KHPPLWFESA-N
MW425.55 g/mol
LogP5.24
Rot. Bonds10

About 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide

5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide (PubChem CID 143497971) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide.

Molecular Properties

Compound Name5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide
PubChem CID143497971
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide
SMILESC=C(/C=C\C(=C)CCNC(=O)c1c(C)c(N(C)C(C)CC)c2cccnc2c1O)CF
InChIInChI=1S/C25H32FN3O2/c1-7-18(4)29(6)23-19(5)21(24(30)22-20(23)9-8-13-27-22)25(31)28-14-12-16(2)10-11-17(3)15-26/h8-11,13,18,30H,2-3,7,12,14-15H2,1,4-6H3,(H,28,31)/b11-10-
InChIKeyPWDDKQVEMXUZNQ-KHPPLWFESA-N
XLogP5.24
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-6-methyl-N-[(E)-2-methylbut-2-enyl]-5-[methyl(methylsulfinyl)amino]quinoline-7-carboxamide
CID 143497969
6-ethenyl-N-[2-(4-fluorophenyl)ethyl]-8-hydroxy-5-methoxyquinoline-7-carboxamide
CID 143149286
8-hydroxy-6-methyl-5-[methyl(methylsulfanyl)amino]quinoline-7-carbaldehyde
CID 143584291
2-methyl-N-[2-[(8-methylquinolin-5-yl)carbamoylamino]ethyl]propanamide
CID 47033502
ethyl N-(7-formyl-8-hydroxy-6-methylquinolin-5-yl)-N-methylcarbamate;1-(4-fluorophenyl)-N-methylmethanamine
CID 143334312
(3R)-N-methyl-3-[methyl-[(8-methylquinolin-5-yl)carbamoyl]amino]butanamide
CID 126443663
3-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 114078807
2-ethyl-N-(8-methoxyquinolin-5-yl)butanamide
CID 26823136
6-methylquinoline-5,7,8-triol
CID 137159814
N-[3-(dimethylamino)propyl]-2,6-difluoro-4-(8-hydroxyquinolin-6-yl)benzamide
CID 171446140
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
ethyl 3-[(5-fluoroquinolin-8-yl)methyl-methylamino]propanoate
CID 62013386

Frequently Asked Questions

What is the IUPAC name of 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide?
The IUPAC name of 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide (CID 143497971) is 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide.
What is the SMILES notation for 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide?
The canonical SMILES for 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide is C=C(/C=C\C(=C)CCNC(=O)c1c(C)c(N(C)C(C)CC)c2cccnc2c1O)CF.
What is the InChIKey of 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide?
The InChIKey is PWDDKQVEMXUZNQ-KHPPLWFESA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-7-18(4)29(6)23-19(5)21(24(30)22-20(23)9-8-13-27-22)25(31)28-14-12-16(2)10-11-17(3)15-26/h8-11,13,18,30H,2-3,7,12,14-15H2,1,4-6H3,(H,28,31)/b11-10-.
What are the key properties of 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide?
5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butan-2-yl(methyl)amino]-N-[(4Z)-6-(fluoromethyl)-3-methylidenehepta-4,6-dienyl]-8-hydroxy-6-methylquinoline-7-carboxamide is sourced from PubChem (CID 143497971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).