methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate

C20H21NO4 — CID 15530514

IUPACmethyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccccc2[C@H]2[C@H]3C[C@H]([C@H]4C(=O)N(C)C(=O)[C@@H]34)[C@H]21
InChIInChI=1S/C20H21NO4/c1-21-19(23)17-12-7-13(18(17)20(21)24)16-11(8-14(22)25-2)9-5-3-4-6-10(9)15(12)16/h3-6,11-13,15-18H,7-8H2,1-2H3/t11-,12-,13+,15+,16-,17+,18-/m1/s1
InChIKeyODNWAXQHCBJYHZ-IVXOXBRRSA-N
MW339.39 g/mol
LogP1.93
Rot. Bonds2

About methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate

methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate (PubChem CID 15530514) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate
PubChem CID15530514
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate
SMILESCOC(=O)C[C@@H]1c2ccccc2[C@H]2[C@H]3C[C@H]([C@H]4C(=O)N(C)C(=O)[C@@H]34)[C@H]21
InChIInChI=1S/C20H21NO4/c1-21-19(23)17-12-7-13(18(17)20(21)24)16-11(8-14(22)25-2)9-5-3-4-6-10(9)15(12)16/h3-6,11-13,15-18H,7-8H2,1-2H3/t11-,12-,13+,15+,16-,17+,18-/m1/s1
InChIKeyODNWAXQHCBJYHZ-IVXOXBRRSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate (CID 15530514) is methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate is COC(=O)C[C@@H]1c2ccccc2[C@H]2[C@H]3C[C@H]([C@H]4C(=O)N(C)C(=O)[C@@H]34)[C@H]21.
What is the InChIKey of methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate?
The InChIKey is ODNWAXQHCBJYHZ-IVXOXBRRSA-N. The full InChI is InChI=1S/C20H21NO4/c1-21-19(23)17-12-7-13(18(17)20(21)24)16-11(8-14(22)25-2)9-5-3-4-6-10(9)15(12)16/h3-6,11-13,15-18H,7-8H2,1-2H3/t11-,12-,13+,15+,16-,17+,18-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate?
methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate has a molecular weight of 339.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,9S,10S,11S,12R,16S)-14-methyl-13,15-dioxo-14-azapentacyclo[9.5.1.02,10.03,8.012,16]heptadeca-3,5,7-trien-9-yl]acetate is sourced from PubChem (CID 15530514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).