N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide

C28H34FN3O4 — CID 42467784

IUPACN-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2c(OC)c(OC)c(OC)cc2nc1N(C)C
InChIInChI=1S/C28H34FN3O4/c1-7-8-9-25(33)32(15-14-19-10-12-21(29)13-11-19)18-20-16-22-23(30-28(20)31(2)3)17-24(34-4)27(36-6)26(22)35-5/h7,10-13,16-17H,1,8-9,14-15,18H2,2-6H3
InChIKeyXPPMKQPBDIIMIR-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.00
Rot. Bonds12

About N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide

N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide (PubChem CID 42467784) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
PubChem CID42467784
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC NameN-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2c(OC)c(OC)c(OC)cc2nc1N(C)C
InChIInChI=1S/C28H34FN3O4/c1-7-8-9-25(33)32(15-14-19-10-12-21(29)13-11-19)18-20-16-22-23(30-28(20)31(2)3)17-24(34-4)27(36-6)26(22)35-5/h7,10-13,16-17H,1,8-9,14-15,18H2,2-6H3
InChIKeyXPPMKQPBDIIMIR-UHFFFAOYSA-N
XLogP5.00
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide with MolForge

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Related Compounds

4-(4-amino-6,7-dimethoxyquinolin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 14069011
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-benzyl-N-methylpiperidine-4-carboxamide
CID 44264110
1-[4-(4-Amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]ethanone
CID 14068999
N-(4-fluorophenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127051046
N-cyclopropyl-N-[[2-(dimethylamino)-7-methylquinolin-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 42396895
6-Methoxy-2-(4,5,6-trimethoxyindol-1-yl)quinoline
CID 54768186
N-(2-fluorophenyl)-5,6,7-trimethoxyquinazolin-4-amine
CID 44158478
N-(4-fluorophenyl)-5,6,7-trimethoxyquinazolin-4-amine
CID 44160123
N-(3-fluorophenyl)-5,6,7-trimethoxyquinazolin-4-amine
CID 44160125
5,6,7-trimethoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 44160240
5,6,7-trimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 44160245
N-(3-fluorophenyl)-5,6,7-trimethoxyquinazolin-4-amine;hydrochloride
CID 73346038

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide?
The IUPAC name of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide (CID 42467784) is N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide?
The canonical SMILES for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide is C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2c(OC)c(OC)c(OC)cc2nc1N(C)C.
What is the InChIKey of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide?
The InChIKey is XPPMKQPBDIIMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-7-8-9-25(33)32(15-14-19-10-12-21(29)13-11-19)18-20-16-22-23(30-28(20)31(2)3)17-24(34-4)27(36-6)26(22)35-5/h7,10-13,16-17H,1,8-9,14-15,18H2,2-6H3.
What are the key properties of N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide?
N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide has a molecular weight of 495.60 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]pent-4-enamide is sourced from PubChem (CID 42467784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).