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

C22H28N2O4 — CID 46972890

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
SMILESCC(C)Oc1cccc(CNC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIInChI=1S/C22H28N2O4/c1-13(2)28-17-5-3-4-14(10-17)12-23-18(25)8-9-24-21(26)19-15-6-7-16(11-15)20(19)22(24)27/h3-5,10,13,15-16,19-20H,6-9,11-12H2,1-2H3,(H,23,25)
InChIKeyTZMPRXQPKZJYSS-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.51
Rot. Bonds7

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide (PubChem CID 46972890) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
PubChem CID46972890
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
SMILESCC(C)Oc1cccc(CNC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIInChI=1S/C22H28N2O4/c1-13(2)28-17-5-3-4-14(10-17)12-23-18(25)8-9-24-21(26)19-15-6-7-16(11-15)20(19)22(24)27/h3-5,10,13,15-16,19-20H,6-9,11-12H2,1-2H3,(H,23,25)
InChIKeyTZMPRXQPKZJYSS-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.51
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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 55688806
N-[[3-(difluoromethoxy)phenyl]methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 47087962
3-(2-methylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 86888872
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-benzyl-3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98285428
3-(1,3-benzodioxol-5-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 53288815
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 124869450
2-(2,5-dimethylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 53283832
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
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
2-(5-azaspiro[3.4]octan-8-ylamino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 138028740

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide (CID 46972890) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide is CC(C)Oc1cccc(CNC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)c1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide?
The InChIKey is TZMPRXQPKZJYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13(2)28-17-5-3-4-14(10-17)12-23-18(25)8-9-24-21(26)19-15-6-7-16(11-15)20(19)22(24)27/h3-5,10,13,15-16,19-20H,6-9,11-12H2,1-2H3,(H,23,25).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 2.51, 7 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-[(3-propan-2-yloxyphenyl)methyl]propanamide is sourced from PubChem (CID 46972890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).