N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide

C25H24N2O4 — CID 160924551

IUPACN-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide
SMILESCC(=O)/C=C/C(=O)Cc1ccc(CN(CCO)C(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H24N2O4/c1-18(29)7-12-22(30)16-19-8-10-20(11-9-19)17-27(14-15-28)25(31)23-6-2-4-21-5-3-13-26-24(21)23/h2-13,28H,14-17H2,1H3/b12-7+
InChIKeyCBMBZLMDQYMILB-KPKJPENVSA-N
MW416.48 g/mol
LogP3.13
Rot. Bonds9

About N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide

N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide (PubChem CID 160924551) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide
PubChem CID160924551
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide
SMILESCC(=O)/C=C/C(=O)Cc1ccc(CN(CCO)C(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H24N2O4/c1-18(29)7-12-22(30)16-19-8-10-20(11-9-19)17-27(14-15-28)25(31)23-6-2-4-21-5-3-13-26-24(21)23/h2-13,28H,14-17H2,1H3/b12-7+
InChIKeyCBMBZLMDQYMILB-KPKJPENVSA-N
XLogP3.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-acetamido-2-oxopropyl)phenyl]methyl]-N-(2-hydroxyethyl)benzamide;N-[[4-(2,3-dioxobutyl)phenyl]methyl]-N-(2-hydroxyethyl)benzamide;N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide;N-[[4-[(E)-5-(hydroxyamino)-2,5-dioxopent-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)benzamide;N-(2-hydroxyethyl)-N-[[4-(2-oxobutyl)phenyl]methyl]quinoline-8-carboxamide
CID 161166025
N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide
CID 66788632
N-methyl-N-[(4-methylsulfanylphenyl)methyl]quinoline-8-carboxamide
CID 9205470
N-(2-bromoethyl)-N-methylquinoline-8-carboxamide
CID 80659623
N-(2-bromoethyl)-N-propylquinoline-8-carboxamide
CID 80660904
N-(3-hydroxybutyl)-N-methylquinoline-8-carboxamide
CID 115673293
N-methyl-N-(pyridin-3-ylmethyl)quinoline-8-carboxamide
CID 39948382
N-(3-aminopropyl)-N-propylquinoline-8-carboxamide
CID 62849856
2-phenyl-1-quinolin-8-ylethanone
CID 10999362
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide
CID 42784645
2-(4-iodophenyl)-1-quinolin-8-ylethanone
CID 105103153
2-[(2-amino-2-oxoethyl)-(quinoline-8-carbonyl)amino]acetic acid
CID 107433551

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide?
The IUPAC name of N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide (CID 160924551) is N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide.
What is the SMILES notation for N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide?
The canonical SMILES for N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide is CC(=O)/C=C/C(=O)Cc1ccc(CN(CCO)C(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide?
The InChIKey is CBMBZLMDQYMILB-KPKJPENVSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-18(29)7-12-22(30)16-19-8-10-20(11-9-19)17-27(14-15-28)25(31)23-6-2-4-21-5-3-13-26-24(21)23/h2-13,28H,14-17H2,1H3/b12-7+.
What are the key properties of N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide?
N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2,5-dioxohex-3-enyl]phenyl]methyl]-N-(2-hydroxyethyl)quinoline-8-carboxamide is sourced from PubChem (CID 160924551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).