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

C16H21N3O4 — CID 100582711

IUPACN-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide
SMILESO=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCOCC1
InChIInChI=1S/C16H21N3O4/c20-14-12-10-1-2-11(4-3-10)13(12)15(21)19(14)9-17-16(22)18-5-7-23-8-6-18/h1-2,10-13H,3-9H2,(H,17,22)/t10-,11-,12-,13-/m0/s1
InChIKeyGGVCWSOUFKNARQ-CYDGBPFRSA-N
MW319.36 g/mol
LogP0.18
Rot. Bonds2

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

N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide (PubChem CID 100582711) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide
PubChem CID100582711
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide
SMILESO=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCOCC1
InChIInChI=1S/C16H21N3O4/c20-14-12-10-1-2-11(4-3-10)13(12)15(21)19(14)9-17-16(22)18-5-7-23-8-6-18/h1-2,10-13H,3-9H2,(H,17,22)/t10-,11-,12-,13-/m0/s1
InChIKeyGGVCWSOUFKNARQ-CYDGBPFRSA-N
XLogP0.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.18
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'}

Analyze N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide with MolForge

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Related Compounds

(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
N-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 53277072
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98231042
(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
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
CID 98304275
1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(1R,2S,6R,7R)-4-[(1R)-3-morpholin-4-yl-3-oxo-1-phenylpropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304912
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-morpholin-4-ylpropanamide
CID 98182258
2-(morpholine-4-carbonylamino)acetic acid
CID 18917961
4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 53276792
(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

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of 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) is N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide is O=C(NCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCOCC1.
What is the InChIKey of N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide?
The InChIKey is GGVCWSOUFKNARQ-CYDGBPFRSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-14-12-10-1-2-11(4-3-10)13(12)15(21)19(14)9-17-16(22)18-5-7-23-8-6-18/h1-2,10-13H,3-9H2,(H,17,22)/t10-,11-,12-,13-/m0/s1.
What are the key properties of N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide?
N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 100582711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).