methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate

C22H24N2O4 — CID 67512780

IUPACmethyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(Cc1cccc(NC(=O)C(C)C)c1)CC2=O
InChIInChI=1S/C22H24N2O4/c1-14(2)21(26)23-18-6-4-5-15(9-18)11-24-12-17-10-16(22(27)28-3)7-8-19(17)20(25)13-24/h4-10,14H,11-13H2,1-3H3,(H,23,26)
InChIKeyOOWCHMBECIBXFI-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate

methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate (PubChem CID 67512780) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate
PubChem CID67512780
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(Cc1cccc(NC(=O)C(C)C)c1)CC2=O
InChIInChI=1S/C22H24N2O4/c1-14(2)21(26)23-18-6-4-5-15(9-18)11-24-12-17-10-16(22(27)28-3)7-8-19(17)20(25)13-24/h4-10,14H,11-13H2,1-3H3,(H,23,26)
InChIKeyOOWCHMBECIBXFI-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate (CID 67512780) is methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate is COC(=O)c1ccc2c(c1)CN(Cc1cccc(NC(=O)C(C)C)c1)CC2=O.
What is the InChIKey of methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate?
The InChIKey is OOWCHMBECIBXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)21(26)23-18-6-4-5-15(9-18)11-24-12-17-10-16(22(27)28-3)7-8-19(17)20(25)13-24/h4-10,14H,11-13H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate?
methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-1,3-dihydroisoquinoline-7-carboxylate is sourced from PubChem (CID 67512780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).