methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate

C27H38N2O3 — CID 118235945

IUPACmethyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCCCOc1ccc2nc(CNC34CCC(C(=O)OC)(CC3)CC4)ccc2c1
InChIInChI=1S/C27H38N2O3/c1-3-4-5-6-7-18-32-23-10-11-24-21(19-23)8-9-22(29-24)20-28-27-15-12-26(13-16-27,14-17-27)25(30)31-2/h8-11,19,28H,3-7,12-18,20H2,1-2H3
InChIKeyOSIOQZJTDFJFMT-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.94
Rot. Bonds11

About methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 118235945) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID118235945
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Namemethyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCCCOc1ccc2nc(CNC34CCC(C(=O)OC)(CC3)CC4)ccc2c1
InChIInChI=1S/C27H38N2O3/c1-3-4-5-6-7-18-32-23-10-11-24-21(19-23)8-9-22(29-24)20-28-27-15-12-26(13-16-27,14-17-27)25(30)31-2/h8-11,19,28H,3-7,12-18,20H2,1-2H3
InChIKeyOSIOQZJTDFJFMT-UHFFFAOYSA-N
XLogP5.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

4-[[6-(4-ethylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052163
N-[(6-heptoxynaphthalen-2-yl)methyl]bicyclo[2.2.2]octan-1-amine
CID 141397917
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
ethyl (2S)-2-amino-2-(6-heptoxyquinolin-2-yl)propanoate
CID 129387517
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
6-tridecoxyquinoline
CID 174908858
3-hexoxyacridine
CID 141299786
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
3-heptoxy-8-hexoxybenzo[f]quinoline
CID 21267303
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338
(2S)-N-(4-hexoxyphenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 54790083

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate (CID 118235945) is methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate is CCCCCCCOc1ccc2nc(CNC34CCC(C(=O)OC)(CC3)CC4)ccc2c1.
What is the InChIKey of methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is OSIOQZJTDFJFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-3-4-5-6-7-18-32-23-10-11-24-21(19-23)8-9-22(29-24)20-28-27-15-12-26(13-16-27,14-17-27)25(30)31-2/h8-11,19,28H,3-7,12-18,20H2,1-2H3.
What are the key properties of methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-heptoxyquinolin-2-yl)methylamino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 118235945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).