methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate

C16H19NO3 — CID 170903407

IUPACmethyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c(=O)n(C)cc(C(C)(C)C)c12
InChIInChI=1S/C16H19NO3/c1-16(2,3)12-9-17(4)14(18)10-7-6-8-11(13(10)12)15(19)20-5/h6-9H,1-5H3
InChIKeyPMXSMTCUIMYTMW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.62
Rot. Bonds1

About methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate

methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate (PubChem CID 170903407) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
PubChem CID170903407
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c(=O)n(C)cc(C(C)(C)C)c12
InChIInChI=1S/C16H19NO3/c1-16(2,3)12-9-17(4)14(18)10-7-6-8-11(13(10)12)15(19)20-5/h6-9H,1-5H3
InChIKeyPMXSMTCUIMYTMW-UHFFFAOYSA-N
XLogP2.62
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate (CID 170903407) is methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate is COC(=O)c1cccc2c(=O)n(C)cc(C(C)(C)C)c12.
What is the InChIKey of methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate?
The InChIKey is PMXSMTCUIMYTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)12-9-17(4)14(18)10-7-6-8-11(13(10)12)15(19)20-5/h6-9H,1-5H3.
What are the key properties of methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate?
methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate is sourced from PubChem (CID 170903407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).