methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate

C17H19N3O3 — CID 22330783

IUPACmethyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C(N)=O)CC2)c2ccccc12
InChIInChI=1S/C17H19N3O3/c1-23-17(22)14-10-19-16(13-5-3-2-4-12(13)14)20-8-6-11(7-9-20)15(18)21/h2-5,10-11H,6-9H2,1H3,(H2,18,21)
InChIKeyZROUPJBOHNNPDH-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.72
Rot. Bonds3

About methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate

methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate (PubChem CID 22330783) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate
PubChem CID22330783
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(C(N)=O)CC2)c2ccccc12
InChIInChI=1S/C17H19N3O3/c1-23-17(22)14-10-19-16(13-5-3-2-4-12(13)14)20-8-6-11(7-9-20)15(18)21/h2-5,10-11H,6-9H2,1H3,(H2,18,21)
InChIKeyZROUPJBOHNNPDH-UHFFFAOYSA-N
XLogP1.72
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate (CID 22330783) is methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate is COC(=O)c1cnc(N2CCC(C(N)=O)CC2)c2ccccc12.
What is the InChIKey of methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate?
The InChIKey is ZROUPJBOHNNPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-17(22)14-10-19-16(13-5-3-2-4-12(13)14)20-8-6-11(7-9-20)15(18)21/h2-5,10-11H,6-9H2,1H3,(H2,18,21).
What are the key properties of methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate?
methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate is sourced from PubChem (CID 22330783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).