3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide

C23H30N2O4 — CID 46972944

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide
SMILESCOc1cc(C)c(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1C(C)C
InChIInChI=1S/C23H30N2O4/c1-12(2)16-11-17(13(3)9-18(16)29-4)24-19(26)7-8-25-22(27)20-14-5-6-15(10-14)21(20)23(25)28/h9,11-12,14-15,20-21H,5-8,10H2,1-4H3,(H,24,26)
InChIKeyXXJPCDNIUVVOCZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.49
Rot. Bonds6

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide (PubChem CID 46972944) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide
PubChem CID46972944
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide
SMILESCOc1cc(C)c(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1C(C)C
InChIInChI=1S/C23H30N2O4/c1-12(2)16-11-17(13(3)9-18(16)29-4)24-19(26)7-8-25-22(27)20-14-5-6-15(10-14)21(20)23(25)28/h9,11-12,14-15,20-21H,5-8,10H2,1-4H3,(H,24,26)
InChIKeyXXJPCDNIUVVOCZ-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
N-(2,4-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11893479
N-(2,4-dimethylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214194
N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-sulfanylpropanamide
CID 115167626
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
CID 21456066
N-(2,4-dichlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11892046
N-(2,4-dichlorophenyl)-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 18153921
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 2200288
N-(2,3-dichlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98214323
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 18554771
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(2-methoxyphenyl)acetamide
CID 2936859

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide (CID 46972944) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide is COc1cc(C)c(NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1C(C)C.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide?
The InChIKey is XXJPCDNIUVVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-12(2)16-11-17(13(3)9-18(16)29-4)24-19(26)7-8-25-22(27)20-14-5-6-15(10-14)21(20)23(25)28/h9,11-12,14-15,20-21H,5-8,10H2,1-4H3,(H,24,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide has a molecular weight of 398.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 46972944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).