methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate

C28H30FN3O3 — CID 155128628

IUPACmethyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
SMILESCOC(=O)C(Cn1c(C2CCCCC2)nc2c3cnccc3ccc21)c1cc(F)c(C)cc1OC
InChIInChI=1S/C28H30FN3O3/c1-17-13-25(34-2)20(14-23(17)29)22(28(33)35-3)16-32-24-10-9-18-11-12-30-15-21(18)26(24)31-27(32)19-7-5-4-6-8-19/h9-15,19,22H,4-8,16H2,1-3H3
InChIKeyQEVAXCCDHXIZMA-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.05
Rot. Bonds6

About methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate

methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate (PubChem CID 155128628) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
PubChem CID155128628
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Namemethyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
SMILESCOC(=O)C(Cn1c(C2CCCCC2)nc2c3cnccc3ccc21)c1cc(F)c(C)cc1OC
InChIInChI=1S/C28H30FN3O3/c1-17-13-25(34-2)20(14-23(17)29)22(28(33)35-3)16-32-24-10-9-18-11-12-30-15-21(18)26(24)31-27(32)19-7-5-4-6-8-19/h9-15,19,22H,4-8,16H2,1-3H3
InChIKeyQEVAXCCDHXIZMA-UHFFFAOYSA-N
XLogP6.05
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
The IUPAC name of methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate (CID 155128628) is methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate is COC(=O)C(Cn1c(C2CCCCC2)nc2c3cnccc3ccc21)c1cc(F)c(C)cc1OC.
What is the InChIKey of methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
The InChIKey is QEVAXCCDHXIZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-17-13-25(34-2)20(14-23(17)29)22(28(33)35-3)16-32-24-10-9-18-11-12-30-15-21(18)26(24)31-27(32)19-7-5-4-6-8-19/h9-15,19,22H,4-8,16H2,1-3H3.
What are the key properties of methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate has a molecular weight of 475.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate is sourced from PubChem (CID 155128628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).