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

C19H29N3O3 — CID 51153684

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
SMILESCC(C)N(CCNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)C(C)C
InChIInChI=1S/C19H29N3O3/c1-11(2)21(12(3)4)8-7-20-15(23)10-22-18(24)16-13-5-6-14(9-13)17(16)19(22)25/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,20,23)
InChIKeyLLZRRHFZVNWKSM-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.03
Rot. Bonds7

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide (PubChem CID 51153684) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
PubChem CID51153684
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
SMILESCC(C)N(CCNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)C(C)C
InChIInChI=1S/C19H29N3O3/c1-11(2)21(12(3)4)8-7-20-15(23)10-22-18(24)16-13-5-6-14(9-13)17(16)19(22)25/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,20,23)
InChIKeyLLZRRHFZVNWKSM-UHFFFAOYSA-N
XLogP1.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.03
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-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
CID 98307452
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
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
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-trimethylsilylethyl)acetamide
CID 102562408
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
CID 47097554
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
(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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenoxyethyl)acetamide
CID 51146551
4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
CID 55546203
N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98284387
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
CID 98304275

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-[2-[di(propan-2-yl)amino]ethyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide (CID 51153684) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]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-[2-[di(propan-2-yl)amino]ethyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide is CC(C)N(CCNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)C(C)C.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide?
The InChIKey is LLZRRHFZVNWKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-11(2)21(12(3)4)8-7-20-15(23)10-22-18(24)16-13-5-6-14(9-13)17(16)19(22)25/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,20,23).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 1.03, 7 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-[2-[di(propan-2-yl)amino]ethyl]acetamide is sourced from PubChem (CID 51153684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).