methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate

C16H17NO4 — CID 72874093

IUPACmethyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC3CCCO3)c(=O)c2c1
InChIInChI=1S/C16H17NO4/c1-20-16(19)12-5-4-11-6-7-17(15(18)14(11)9-12)10-13-3-2-8-21-13/h4-7,9,13H,2-3,8,10H2,1H3
InChIKeyPMBBVEBOIHEYDW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.97
Rot. Bonds3

About methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate

methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate (PubChem CID 72874093) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate
PubChem CID72874093
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(CC3CCCO3)c(=O)c2c1
InChIInChI=1S/C16H17NO4/c1-20-16(19)12-5-4-11-6-7-17(15(18)14(11)9-12)10-13-3-2-8-21-13/h4-7,9,13H,2-3,8,10H2,1H3
InChIKeyPMBBVEBOIHEYDW-UHFFFAOYSA-N
XLogP1.97
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate (CID 72874093) is methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2ccn(CC3CCCO3)c(=O)c2c1.
What is the InChIKey of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate?
The InChIKey is PMBBVEBOIHEYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-16(19)12-5-4-11-6-7-17(15(18)14(11)9-12)10-13-3-2-8-21-13/h4-7,9,13H,2-3,8,10H2,1H3.
What are the key properties of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate?
methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 72874093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).