methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate

C13H17NO4 — CID 10848340

IUPACmethyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CN(C)C(=O)[C@@H]1CC(OC)=CC2
InChIInChI=1S/C13H17NO4/c1-14-7-6-13(12(16)18-3)5-4-9(17-2)8-10(13)11(14)15/h4,6-7,10H,5,8H2,1-3H3/t10-,13-/m0/s1
InChIKeyGPQIRMQXVPPTFN-GWCFXTLKSA-N
MW251.28 g/mol
LogP1.07
Rot. Bonds2

About methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate

methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate (PubChem CID 10848340) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
PubChem CID10848340
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CN(C)C(=O)[C@@H]1CC(OC)=CC2
InChIInChI=1S/C13H17NO4/c1-14-7-6-13(12(16)18-3)5-4-9(17-2)8-10(13)11(14)15/h4,6-7,10H,5,8H2,1-3H3/t10-,13-/m0/s1
InChIKeyGPQIRMQXVPPTFN-GWCFXTLKSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate (CID 10848340) is methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate is COC(=O)[C@@]12C=CN(C)C(=O)[C@@H]1CC(OC)=CC2.
What is the InChIKey of methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
The InChIKey is GPQIRMQXVPPTFN-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-7-6-13(12(16)18-3)5-4-9(17-2)8-10(13)11(14)15/h4,6-7,10H,5,8H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate?
methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-7-methoxy-2-methyl-1-oxo-8,8a-dihydro-5H-isoquinoline-4a-carboxylate is sourced from PubChem (CID 10848340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).