N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide

C18H25N3O3 — CID 100581104

IUPACN-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
SMILESO=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCCCC1
InChIInChI=1S/C18H25N3O3/c22-16-14-12-4-5-13(7-6-12)15(14)17(23)21(16)11-8-19-18(24)20-9-2-1-3-10-20/h4-5,12-15H,1-3,6-11H2,(H,19,24)/t12-,13-,14+,15+/m0/s1
InChIKeyOFWNVBHOZWQORQ-BYNSBNAKSA-N
MW331.42 g/mol
LogP1.38
Rot. Bonds3

About N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide

N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide (PubChem CID 100581104) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
PubChem CID100581104
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
SMILESO=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCCCC1
InChIInChI=1S/C18H25N3O3/c22-16-14-12-4-5-13(7-6-12)15(14)17(23)21(16)11-8-19-18(24)20-9-2-1-3-10-20/h4-5,12-15H,1-3,6-11H2,(H,19,24)/t12-,13-,14+,15+/m0/s1
InChIKeyOFWNVBHOZWQORQ-BYNSBNAKSA-N
XLogP1.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304523
4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 53276792
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide
CID 100582711
N-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
CID 98305250
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011
N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]piperidine-4-carboxamide
CID 119340858
N-(2-pyrrol-1-ylethyl)azocane-1-carboxamide
CID 122566086
N-[2-(cyclopropanecarbonylamino)ethyl]azocane-1-carboxamide
CID 71940931
N-[2-(cyclopropanecarbonylamino)ethyl]azepane-1-carboxamide
CID 113223981
1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 100575776
N-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrolidine-1-carboxamide
CID 121327450

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide?
The IUPAC name of N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide (CID 100581104) is N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide is O=C(NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCCCC1.
What is the InChIKey of N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide?
The InChIKey is OFWNVBHOZWQORQ-BYNSBNAKSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-16-14-12-4-5-13(7-6-12)15(14)17(23)21(16)11-8-19-18(24)20-9-2-1-3-10-20/h4-5,12-15H,1-3,6-11H2,(H,19,24)/t12-,13-,14+,15+/m0/s1.
What are the key properties of N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide?
N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 100581104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).