ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

C27H32FN3O4 — CID 118756066

IUPACethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccc(F)cc2)C1
InChIInChI=1S/C27H32FN3O4/c1-4-35-27(32)19-6-5-11-31(17-19)26-21(16-29-15-18-7-9-22(28)10-8-18)12-20-13-24(33-2)25(34-3)14-23(20)30-26/h7-10,12-14,19,29H,4-6,11,15-17H2,1-3H3
InChIKeyMJOYOACJHWRIOU-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.46
Rot. Bonds9

About ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate (PubChem CID 118756066) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
PubChem CID118756066
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC Nameethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccc(F)cc2)C1
InChIInChI=1S/C27H32FN3O4/c1-4-35-27(32)19-6-5-11-31(17-19)26-21(16-29-15-18-7-9-22(28)10-8-18)12-20-13-24(33-2)25(34-3)14-23(20)30-26/h7-10,12-14,19,29H,4-6,11,15-17H2,1-3H3
InChIKeyMJOYOACJHWRIOU-UHFFFAOYSA-N
XLogP4.46
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
CID 45214546
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8533086
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536
ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
CID 169214498
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
ethyl 1-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperidine-3-carboxylate
CID 42808596

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate (CID 118756066) is ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
The InChIKey is MJOYOACJHWRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-4-35-27(32)19-6-5-11-31(17-19)26-21(16-29-15-18-7-9-22(28)10-8-18)12-20-13-24(33-2)25(34-3)14-23(20)30-26/h7-10,12-14,19,29H,4-6,11,15-17H2,1-3H3.
What are the key properties of ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 118756066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).