ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate

C23H29N3O4 — CID 157364464

IUPACethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1
InChIInChI=1S/C23H29N3O4/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26/h12,14H,6-11H2,1-5H3
InChIKeyKQLPQRSAAXDTKR-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.78
Rot. Bonds5

About ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate

ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate (PubChem CID 157364464) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
PubChem CID157364464
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1
InChIInChI=1S/C23H29N3O4/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26/h12,14H,6-11H2,1-5H3
InChIKeyKQLPQRSAAXDTKR-UHFFFAOYSA-N
XLogP2.78
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate (CID 157364464) is ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.
What is the InChIKey of ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
The InChIKey is KQLPQRSAAXDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26/h12,14H,6-11H2,1-5H3.
What are the key properties of ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate?
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 157364464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).