methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate

C23H32N2O4 — CID 138616715

IUPACmethyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C2CCCCC12
InChIInChI=1S/C23H32N2O4/c1-23(2,3)17-10-6-7-11-18(17)24-20(26)21(27)25-14-13-16(22(28)29-4)15-9-5-8-12-19(15)25/h6-7,10-11,15-16,19H,5,8-9,12-14H2,1-4H3,(H,24,26)
InChIKeyGKTVJLOKRGAUKY-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.50
Rot. Bonds2

About methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate

methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate (PubChem CID 138616715) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
PubChem CID138616715
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namemethyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C2CCCCC12
InChIInChI=1S/C23H32N2O4/c1-23(2,3)17-10-6-7-11-18(17)24-20(26)21(27)25-14-13-16(22(28)29-4)15-9-5-8-12-19(15)25/h6-7,10-11,15-16,19H,5,8-9,12-14H2,1-4H3,(H,24,26)
InChIKeyGKTVJLOKRGAUKY-UHFFFAOYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate with MolForge

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Related Compounds

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N'-(2-tert-butylphenyl)-N-cycloheptyloxamide
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N-(2-tert-butylphenyl)-1-methylpiperidine-2-carboxamide
CID 110858395
N'-(2-tert-butylphenyl)-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 124605766
N-(2-tert-butylphenyl)-1-methylpiperidine-4-carboxamide
CID 110693521
1-acetyl-N-(2-tert-butylphenyl)piperidine-4-carboxamide
CID 110686050
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
1-acetyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 110686139

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate (CID 138616715) is methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate is COC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C2CCCCC12.
What is the InChIKey of methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
The InChIKey is GKTVJLOKRGAUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)17-10-6-7-11-18(17)24-20(26)21(27)25-14-13-16(22(28)29-4)15-9-5-8-12-19(15)25/h6-7,10-11,15-16,19H,5,8-9,12-14H2,1-4H3,(H,24,26).
What are the key properties of methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate?
methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-tert-butylanilino)-2-oxoacetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 138616715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).