[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate

C21H23NO3 — CID 177472898

IUPAC[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)C[C@@H]2[C@@H]3[C@H](C(=O)N2c2ccccc21)[C@@H]1C=C[C@H]3C1
InChIInChI=1S/C21H23NO3/c1-12(23)25-11-21(2)10-17-18-13-7-8-14(9-13)19(18)20(24)22(17)16-6-4-3-5-15(16)21/h3-8,13-14,17-19H,9-11H2,1-2H3/t13-,14+,17+,18+,19+,21?/m0/s1
InChIKeyLZUZBAFMEMNPNK-BKBBONFBSA-N
MW337.42 g/mol
LogP3.06
Rot. Bonds2

About [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate

[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate (PubChem CID 177472898) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate
PubChem CID177472898
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)C[C@@H]2[C@@H]3[C@H](C(=O)N2c2ccccc21)[C@@H]1C=C[C@H]3C1
InChIInChI=1S/C21H23NO3/c1-12(23)25-11-21(2)10-17-18-13-7-8-14(9-13)19(18)20(24)22(17)16-6-4-3-5-15(16)21/h3-8,13-14,17-19H,9-11H2,1-2H3/t13-,14+,17+,18+,19+,21?/m0/s1
InChIKeyLZUZBAFMEMNPNK-BKBBONFBSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate?
The IUPAC name of [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate (CID 177472898) is [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate is CC(=O)OCC1(C)C[C@@H]2[C@@H]3[C@H](C(=O)N2c2ccccc21)[C@@H]1C=C[C@H]3C1.
What is the InChIKey of [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate?
The InChIKey is LZUZBAFMEMNPNK-BKBBONFBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12(23)25-11-21(2)10-17-18-13-7-8-14(9-13)19(18)20(24)22(17)16-6-4-3-5-15(16)21/h3-8,13-14,17-19H,9-11H2,1-2H3/t13-,14+,17+,18+,19+,21?/m0/s1.
What are the key properties of [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate?
[(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate has a molecular weight of 337.42 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,14R,15S)-5-methyl-13-oxo-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6,8,10,16-tetraen-5-yl]methyl acetate is sourced from PubChem (CID 177472898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).