methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

C31H42N2O3 — CID 157271467

IUPACmethyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2
InChIInChI=1S/C31H42N2O3/c1-29(2,3)24-7-9-25(10-8-24)33-27-18-23-17-21(5-6-22(23)20-32-27)26(34)19-30-11-14-31(15-12-30,16-13-30)28(35)36-4/h5-6,17-18,20,24-25H,7-16,19H2,1-4H3,(H,32,33)
InChIKeyJYRWDQZIYHFNCT-UHFFFAOYSA-N
MW490.69 g/mol
LogP7.34
Rot. Bonds6

About methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 157271467) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID157271467
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Namemethyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2
InChIInChI=1S/C31H42N2O3/c1-29(2,3)24-7-9-25(10-8-24)33-27-18-23-17-21(5-6-22(23)20-32-27)26(34)19-30-11-14-31(15-12-30,16-13-30)28(35)36-4/h5-6,17-18,20,24-25H,7-16,19H2,1-4H3,(H,32,33)
InChIKeyJYRWDQZIYHFNCT-UHFFFAOYSA-N
XLogP7.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 157271467) is methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2.
What is the InChIKey of methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is JYRWDQZIYHFNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-29(2,3)24-7-9-25(10-8-24)33-27-18-23-17-21(5-6-22(23)20-32-27)26(34)19-30-11-14-31(15-12-30,16-13-30)28(35)36-4/h5-6,17-18,20,24-25H,7-16,19H2,1-4H3,(H,32,33).
What are the key properties of methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 490.69 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 157271467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).