benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate

C18H21NO3 — CID 10661880

IUPACbenzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCC12CCC(=O)C=C1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H21NO3/c1-18-9-7-16(20)11-15(18)8-10-19(13-18)17(21)22-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
InChIKeyVDIUJYCHRZXPPI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds2

About benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate

benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate (PubChem CID 10661880) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate
PubChem CID10661880
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate
SMILESCC12CCC(=O)C=C1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C18H21NO3/c1-18-9-7-16(20)11-15(18)8-10-19(13-18)17(21)22-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
InChIKeyVDIUJYCHRZXPPI-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate (CID 10661880) is benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate is CC12CCC(=O)C=C1CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VDIUJYCHRZXPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-18-9-7-16(20)11-15(18)8-10-19(13-18)17(21)22-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate?
benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8a-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10661880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).