2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide

C22H26N2O4 — CID 55717688

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCC(C)Oc1cccc(C(C)NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C22H26N2O4/c1-12(2)28-17-6-4-5-14(10-17)13(3)23-18(25)11-24-21(26)19-15-7-8-16(9-15)20(19)22(24)27/h4-8,10,12-13,15-16,19-20H,9,11H2,1-3H3,(H,23,25)
InChIKeyVLIGMQAEEPVIAH-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.46
Rot. Bonds6

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide (PubChem CID 55717688) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
PubChem CID55717688
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
SMILESCC(C)Oc1cccc(C(C)NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C22H26N2O4/c1-12(2)28-17-6-4-5-14(10-17)13(3)23-18(25)11-24-21(26)19-15-7-8-16(9-15)20(19)22(24)27/h4-8,10,12-13,15-16,19-20H,9,11H2,1-3H3,(H,23,25)
InChIKeyVLIGMQAEEPVIAH-UHFFFAOYSA-N
XLogP2.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 43705705
(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
CID 98147880
N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 99860174
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412
N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98288474
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46478901
3-(propan-2-ylamino)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 60852899
4-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 63307817
2-(2-oxo-3-propylbenzimidazol-1-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 46470808
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 51729577
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46479053

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide (CID 55717688) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide is CC(C)Oc1cccc(C(C)NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide?
The InChIKey is VLIGMQAEEPVIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-12(2)28-17-6-4-5-14(10-17)13(3)23-18(25)11-24-21(26)19-15-7-8-16(9-15)20(19)22(24)27/h4-8,10,12-13,15-16,19-20H,9,11H2,1-3H3,(H,23,25).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide is sourced from PubChem (CID 55717688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).