methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate

C19H23NO3 — CID 11738506

IUPACmethyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)N2Cc3ccccc3[C@@H]3CCC[C@]1(C)[C@H]32
InChIInChI=1S/C19H23NO3/c1-19-9-5-8-14-13-7-4-3-6-12(13)11-20(17(14)19)18(22)15(19)10-16(21)23-2/h3-4,6-7,14-15,17H,5,8-11H2,1-2H3/t14-,15+,17-,19-/m0/s1
InChIKeyZFYPNRGXKRDXRK-HIRMHNASSA-N
MW313.40 g/mol
LogP2.86
Rot. Bonds2

About methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate

methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate (PubChem CID 11738506) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate
PubChem CID11738506
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)N2Cc3ccccc3[C@@H]3CCC[C@]1(C)[C@H]32
InChIInChI=1S/C19H23NO3/c1-19-9-5-8-14-13-7-4-3-6-12(13)11-20(17(14)19)18(22)15(19)10-16(21)23-2/h3-4,6-7,14-15,17H,5,8-11H2,1-2H3/t14-,15+,17-,19-/m0/s1
InChIKeyZFYPNRGXKRDXRK-HIRMHNASSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate with MolForge

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Related Compounds

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Methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
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ethyl 2-(2-methyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate?
The IUPAC name of methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate (CID 11738506) is methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate?
The canonical SMILES for methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate is COC(=O)C[C@@H]1C(=O)N2Cc3ccccc3[C@@H]3CCC[C@]1(C)[C@H]32.
What is the InChIKey of methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate?
The InChIKey is ZFYPNRGXKRDXRK-HIRMHNASSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19-9-5-8-14-13-7-4-3-6-12(13)11-20(17(14)19)18(22)15(19)10-16(21)23-2/h3-4,6-7,14-15,17H,5,8-11H2,1-2H3/t14-,15+,17-,19-/m0/s1.
What are the key properties of methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate?
methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate has a molecular weight of 313.40 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate is sourced from PubChem (CID 11738506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).