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

C18H25N3O3 — CID 98305250

IUPACN-[(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
SMILESC[C@@H](NC(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H25N3O3/c1-11(19-18(24)20-9-3-2-4-10-20)21-16(22)14-12-5-6-13(8-7-12)15(14)17(21)23/h5-6,11-15H,2-4,7-10H2,1H3,(H,19,24)/t11-,12-,13-,14-,15+/m0/s1
InChIKeyJLNOBHKABWRVGM-YYFQZIEXSA-N
MW331.42 g/mol
LogP1.73
Rot. Bonds2

About 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

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 (PubChem CID 98305250) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID98305250
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[(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
SMILESC[C@@H](NC(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C18H25N3O3/c1-11(19-18(24)20-9-3-2-4-10-20)21-16(22)14-12-5-6-13(8-7-12)15(14)17(21)23/h5-6,11-15H,2-4,7-10H2,1H3,(H,19,24)/t11-,12-,13-,14-,15+/m0/s1
InChIKeyJLNOBHKABWRVGM-YYFQZIEXSA-N
XLogP1.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.73
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

4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
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
1-(4-bromophenyl)-3-[(1R)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 98305304
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
(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-propan-2-ylazetidine-1-carboxamide
CID 126972093
(1R,2S,6S,7R)-4-[(1R)-3-oxo-1-phenyl-3-piperidin-1-ylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304918
(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
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 116657686
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
1-(4-chlorophenyl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 19164068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is JLNOBHKABWRVGM-YYFQZIEXSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(19-18(24)20-9-3-2-4-10-20)21-16(22)14-12-5-6-13(8-7-12)15(14)17(21)23/h5-6,11-15H,2-4,7-10H2,1H3,(H,19,24)/t11-,12-,13-,14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 331.42 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98305250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).