(2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one

C17H19NO3 — CID 101497272

IUPAC(2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one
SMILESCOC1=C[C@@]23CCC(=O)N2CCc2ccccc2[C@@H]3[C@@H]1O
InChIInChI=1S/C17H19NO3/c1-21-13-10-17-8-6-14(19)18(17)9-7-11-4-2-3-5-12(11)15(17)16(13)20/h2-5,10,15-16,20H,6-9H2,1H3/t15-,16-,17-/m1/s1
InChIKeyXHDPBVFMYPCKPL-BRWVUGGUSA-N
MW285.34 g/mol
LogP1.59
Rot. Bonds1

About (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one

(2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one (PubChem CID 101497272) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one.

Molecular Properties

Compound Name(2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one
PubChem CID101497272
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one
SMILESCOC1=C[C@@]23CCC(=O)N2CCc2ccccc2[C@@H]3[C@@H]1O
InChIInChI=1S/C17H19NO3/c1-21-13-10-17-8-6-14(19)18(17)9-7-11-4-2-3-5-12(11)15(17)16(13)20/h2-5,10,15-16,20H,6-9H2,1H3/t15-,16-,17-/m1/s1
InChIKeyXHDPBVFMYPCKPL-BRWVUGGUSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one?
The IUPAC name of (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one (CID 101497272) is (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one.
What is the SMILES notation for (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one?
The canonical SMILES for (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one is COC1=C[C@@]23CCC(=O)N2CCc2ccccc2[C@@H]3[C@@H]1O.
What is the InChIKey of (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one?
The InChIKey is XHDPBVFMYPCKPL-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-13-10-17-8-6-14(19)18(17)9-7-11-4-2-3-5-12(11)15(17)16(13)20/h2-5,10,15-16,20H,6-9H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one?
(2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one has a molecular weight of 285.34 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-hydroxy-4-methoxy-10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),4,13,15-tetraen-9-one is sourced from PubChem (CID 101497272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).