8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide

C26H29FN2O3 — CID 89191710

IUPAC8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide
SMILESCCCCNC(=O)c1cc(C=O)c(OCCCC)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C26H29FN2O3/c1-3-5-11-28-26(31)23-15-20(17-30)25(32-12-6-4-2)24-22(23)14-19(16-29-24)13-18-7-9-21(27)10-8-18/h7-10,14-17H,3-6,11-13H2,1-2H3,(H,28,31)
InChIKeyDGYZIWYOOKGQMJ-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.49
Rot. Bonds11

About 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide

8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide (PubChem CID 89191710) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide.

Molecular Properties

Compound Name8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide
PubChem CID89191710
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide
SMILESCCCCNC(=O)c1cc(C=O)c(OCCCC)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C26H29FN2O3/c1-3-5-11-28-26(31)23-15-20(17-30)25(32-12-6-4-2)24-22(23)14-19(16-29-24)13-18-7-9-21(27)10-8-18/h7-10,14-17H,3-6,11-13H2,1-2H3,(H,28,31)
InChIKeyDGYZIWYOOKGQMJ-UHFFFAOYSA-N
XLogP5.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 89191785
CID 89191785
methyl 5-(butylcarbamoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylate
CID 59696325
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
5-acetyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carbaldehyde
CID 89187490
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
CID 59696545
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide?
The IUPAC name of 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide (CID 89191710) is 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide.
What is the SMILES notation for 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide?
The canonical SMILES for 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide is CCCCNC(=O)c1cc(C=O)c(OCCCC)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide?
The InChIKey is DGYZIWYOOKGQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-5-11-28-26(31)23-15-20(17-30)25(32-12-6-4-2)24-22(23)14-19(16-29-24)13-18-7-9-21(27)10-8-18/h7-10,14-17H,3-6,11-13H2,1-2H3,(H,28,31).
What are the key properties of 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide?
8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-N-butyl-3-[(4-fluorophenyl)methyl]-7-formylquinoline-5-carboxamide is sourced from PubChem (CID 89191710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).