[(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate

C19H28N2O5 — CID 163628576

IUPAC[(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=CC(=O)O[C@@H]3CCCC=C(N3)[C@@H]2C1
InChIInChI=1S/C19H28N2O5/c1-21(2)11-19(24)25-12-9-13-14(10-12)16(22)7-8-18(23)26-17-6-4-3-5-15(13)20-17/h5,7-8,12-14,16-17,20,22H,3-4,6,9-11H2,1-2H3/t12-,13+,14+,16+,17+/m0/s1
InChIKeyHUCMQBOXGMFYBM-JYXJIEJFSA-N
MW364.44 g/mol
LogP0.94
Rot. Bonds3

About [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate

[(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate (PubChem CID 163628576) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate
PubChem CID163628576
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name[(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=CC(=O)O[C@@H]3CCCC=C(N3)[C@@H]2C1
InChIInChI=1S/C19H28N2O5/c1-21(2)11-19(24)25-12-9-13-14(10-12)16(22)7-8-18(23)26-17-6-4-3-5-15(13)20-17/h5,7-8,12-14,16-17,20,22H,3-4,6,9-11H2,1-2H3/t12-,13+,14+,16+,17+/m0/s1
InChIKeyHUCMQBOXGMFYBM-JYXJIEJFSA-N
XLogP0.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate (CID 163628576) is [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate is CN(C)CC(=O)O[C@@H]1C[C@H]2[C@H](O)C=CC(=O)O[C@@H]3CCCC=C(N3)[C@@H]2C1.
What is the InChIKey of [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate?
The InChIKey is HUCMQBOXGMFYBM-JYXJIEJFSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-21(2)11-19(24)25-12-9-13-14(10-12)16(22)7-8-18(23)26-17-6-4-3-5-15(13)20-17/h5,7-8,12-14,16-17,20,22H,3-4,6,9-11H2,1-2H3/t12-,13+,14+,16+,17+/m0/s1.
What are the key properties of [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate?
[(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate has a molecular weight of 364.44 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R,12R)-7-hydroxy-10-oxo-11-oxa-17-azatricyclo[10.4.1.02,6]heptadeca-1(16),8-dien-4-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 163628576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).