methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate

C18H16N2O3 — CID 67132488

IUPACmethyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c(N)cccc12
InChIInChI=1S/C18H16N2O3/c1-11-15(18(22)23-2)13-9-6-10-14(19)16(13)17(21)20(11)12-7-4-3-5-8-12/h3-10H,19H2,1-2H3
InChIKeyQXBLBHLXBSRPGF-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.67
Rot. Bonds2

About methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate

methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate (PubChem CID 67132488) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
PubChem CID67132488
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c(N)cccc12
InChIInChI=1S/C18H16N2O3/c1-11-15(18(22)23-2)13-9-6-10-14(19)16(13)17(21)20(11)12-7-4-3-5-8-12/h3-10H,19H2,1-2H3
InChIKeyQXBLBHLXBSRPGF-UHFFFAOYSA-N
XLogP2.67
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
The IUPAC name of methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate (CID 67132488) is methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
The canonical SMILES for methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate is COC(=O)c1c(C)n(-c2ccccc2)c(=O)c2c(N)cccc12.
What is the InChIKey of methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
The InChIKey is QXBLBHLXBSRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-15(18(22)23-2)13-9-6-10-14(19)16(13)17(21)20(11)12-7-4-3-5-8-12/h3-10H,19H2,1-2H3.
What are the key properties of methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 67132488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).