methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate

C26H22N2O2 — CID 122582211

IUPACmethyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
InChIInChI=1S/C26H22N2O2/c1-26(2,25(29)30-3)13-17-8-9-19-15-28-16-24(23(19)12-17)22-11-10-18(14-27)20-6-4-5-7-21(20)22/h4-12,15-16H,13H2,1-3H3
InChIKeyXOKPTSMXWDNYRG-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.67
Rot. Bonds4

About methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate

methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate (PubChem CID 122582211) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
PubChem CID122582211
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Namemethyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
InChIInChI=1S/C26H22N2O2/c1-26(2,25(29)30-3)13-17-8-9-19-15-28-16-24(23(19)12-17)22-11-10-18(14-27)20-6-4-5-7-21(20)22/h4-12,15-16H,13H2,1-3H3
InChIKeyXOKPTSMXWDNYRG-UHFFFAOYSA-N
XLogP5.67
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate (CID 122582211) is methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.
What is the InChIKey of methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate?
The InChIKey is XOKPTSMXWDNYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-26(2,25(29)30-3)13-17-8-9-19-15-28-16-24(23(19)12-17)22-11-10-18(14-27)20-6-4-5-7-21(20)22/h4-12,15-16H,13H2,1-3H3.
What are the key properties of methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate?
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate has a molecular weight of 394.47 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 122582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).