methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate

C17H21NO4 — CID 168868445

IUPACmethyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(CC1CCOCC1)C2=O
InChIInChI=1S/C17H21NO4/c1-21-17(20)14-2-3-15-13(10-14)4-7-18(16(15)19)11-12-5-8-22-9-6-12/h2-3,10,12H,4-9,11H2,1H3
InChIKeyNYXCVJBNWMAYHS-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate

methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate (PubChem CID 168868445) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
PubChem CID168868445
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(CC1CCOCC1)C2=O
InChIInChI=1S/C17H21NO4/c1-21-17(20)14-2-3-15-13(10-14)4-7-18(16(15)19)11-12-5-8-22-9-6-12/h2-3,10,12H,4-9,11H2,1H3
InChIKeyNYXCVJBNWMAYHS-UHFFFAOYSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate (CID 168868445) is methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(CC1CCOCC1)C2=O.
What is the InChIKey of methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate?
The InChIKey is NYXCVJBNWMAYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-17(20)14-2-3-15-13(10-14)4-7-18(16(15)19)11-12-5-8-22-9-6-12/h2-3,10,12H,4-9,11H2,1H3.
What are the key properties of methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate?
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate is sourced from PubChem (CID 168868445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).