4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide

C26H36N2O2 — CID 143555889

IUPAC4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide
SMILESCC(C)CCNC(=O)C1(C)CCC2C=CC=CC(C2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C26H36N2O2/c1-20(2)14-17-27-25(30)26(3)16-13-22-11-7-8-12-23(19-22)24(29)28(26)18-15-21-9-5-4-6-10-21/h4-12,20,22-23H,13-19H2,1-3H3,(H,27,30)
InChIKeyMFWCPNNLXKMTJZ-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.52
Rot. Bonds7

About 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide

4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide (PubChem CID 143555889) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide
PubChem CID143555889
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide
SMILESCC(C)CCNC(=O)C1(C)CCC2C=CC=CC(C2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C26H36N2O2/c1-20(2)14-17-27-25(30)26(3)16-13-22-11-7-8-12-23(19-22)24(29)28(26)18-15-21-9-5-4-6-10-21/h4-12,20,22-23H,13-19H2,1-3H3,(H,27,30)
InChIKeyMFWCPNNLXKMTJZ-UHFFFAOYSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92734308
(2S)-2-methyl-N-(3-methylbutyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 92734293
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259450
(2R)-N-(2-methoxyethyl)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 92731008
6-methyl-6-N-(3-methylbutyl)-8-oxo-1-N-(2-phenylethyl)-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
CID 50792423
2-methyl-N,1-bis(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 46247100
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(3-methylbutyl)propanamide
CID 73258555
ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(3-phenylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260978
2-methyl-N-(4-methylcyclohexyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 4108713
(2R)-N-benzyl-2-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 92719936
2,2-dimethyl-N-(3-methylbutyl)-N'-(2-phenylethyl)propanediamide
CID 108963827
(2S)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 92734332

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide?
The IUPAC name of 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide (CID 143555889) is 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide?
The canonical SMILES for 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide is CC(C)CCNC(=O)C1(C)CCC2C=CC=CC(C2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide?
The InChIKey is MFWCPNNLXKMTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-20(2)14-17-27-25(30)26(3)16-13-22-11-7-8-12-23(19-22)24(29)28(26)18-15-21-9-5-4-6-10-21/h4-12,20,22-23H,13-19H2,1-3H3,(H,27,30).
What are the key properties of 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide?
4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide has a molecular weight of 408.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylbutyl)-2-oxo-3-(2-phenylethyl)-3-azabicyclo[5.4.1]dodeca-8,10-diene-4-carboxamide is sourced from PubChem (CID 143555889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).