(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

C23H30N2O3 — CID 54637761

IUPAC(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
SMILESCNC[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C23H30N2O3/c1-16-13-25(17(2)14-26)23(27)21-11-7-6-10-20(21)19-9-5-4-8-18(19)15-28-22(16)12-24-3/h4-11,16-17,22,24,26H,12-15H2,1-3H3/t16-,17-,22+/m0/s1
InChIKeyVMUIUYUBOUUZSN-PNLZDCPESA-N
MW382.50 g/mol
LogP2.93
Rot. Bonds4

About (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (PubChem CID 54637761) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one.

Molecular Properties

Compound Name(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
PubChem CID54637761
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
SMILESCNC[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C23H30N2O3/c1-16-13-25(17(2)14-26)23(27)21-11-7-6-10-20(21)19-9-5-4-8-18(19)15-28-22(16)12-24-3/h4-11,16-17,22,24,26H,12-15H2,1-3H3/t16-,17-,22+/m0/s1
InChIKeyVMUIUYUBOUUZSN-PNLZDCPESA-N
XLogP2.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The IUPAC name of (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (CID 54637761) is (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one.
What is the SMILES notation for (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The canonical SMILES for (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one is CNC[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C.
What is the InChIKey of (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The InChIKey is VMUIUYUBOUUZSN-PNLZDCPESA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-13-25(17(2)14-26)23(27)21-11-7-6-10-20(21)19-9-5-4-8-18(19)15-28-22(16)12-24-3/h4-11,16-17,22,24,26H,12-15H2,1-3H3/t16-,17-,22+/m0/s1.
What are the key properties of (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one has a molecular weight of 382.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one is sourced from PubChem (CID 54637761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).