methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate

C18H22N2O3 — CID 72839402

IUPACmethyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC3CCCN(C)C3)c(=O)c2c1
InChIInChI=1S/C18H22N2O3/c1-19-8-3-4-13(11-19)12-20-9-7-14-5-6-15(18(22)23-2)10-16(14)17(20)21/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
InChIKeyYFQUXVKSKHXUTI-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.13
Rot. Bonds3

About methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate

methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate (PubChem CID 72839402) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
PubChem CID72839402
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC3CCCN(C)C3)c(=O)c2c1
InChIInChI=1S/C18H22N2O3/c1-19-8-3-4-13(11-19)12-20-9-7-14-5-6-15(18(22)23-2)10-16(14)17(20)21/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
InChIKeyYFQUXVKSKHXUTI-UHFFFAOYSA-N
XLogP2.13
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate (CID 72839402) is methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate is COC(=O)c1ccc2ccn(CC3CCCN(C)C3)c(=O)c2c1.
What is the InChIKey of methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
The InChIKey is YFQUXVKSKHXUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-19-8-3-4-13(11-19)12-20-9-7-14-5-6-15(18(22)23-2)10-16(14)17(20)21/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3.
What are the key properties of methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate?
methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpiperidin-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 72839402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).