methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

C24H26N2O4 — CID 167771928

IUPACmethyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(=O)NC2CC(c3cccc(C)c3)C2)Cc2ccccc21
InChIInChI=1S/C24H26N2O4/c1-15-6-5-8-16(10-15)18-11-19(12-18)25-22(27)23(28)26-13-17-7-3-4-9-20(17)21(14-26)24(29)30-2/h3-10,18-19,21H,11-14H2,1-2H3,(H,25,27)
InChIKeyHGFPFEBWTZWLGI-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.66
Rot. Bonds3

About methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 167771928) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID167771928
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)C(=O)NC2CC(c3cccc(C)c3)C2)Cc2ccccc21
InChIInChI=1S/C24H26N2O4/c1-15-6-5-8-16(10-15)18-11-19(12-18)25-22(27)23(28)26-13-17-7-3-4-9-20(17)21(14-26)24(29)30-2/h3-10,18-19,21H,11-14H2,1-2H3,(H,25,27)
InChIKeyHGFPFEBWTZWLGI-UHFFFAOYSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 167771928) is methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C(=O)C(=O)NC2CC(c3cccc(C)c3)C2)Cc2ccccc21.
What is the InChIKey of methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is HGFPFEBWTZWLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15-6-5-8-16(10-15)18-11-19(12-18)25-22(27)23(28)26-13-17-7-3-4-9-20(17)21(14-26)24(29)30-2/h3-10,18-19,21H,11-14H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(3-methylphenyl)cyclobutyl]amino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 167771928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).