(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

C29H35N3O3 — CID 54637786

IUPAC(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc2ccccc2-c2ccccc2C1=O
InChIInChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28-/m0/s1
InChIKeyJEKWQBVWBTUQQJ-TYPXCFOJSA-N
MW473.62 g/mol
LogP4.24
Rot. Bonds6

About (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one

(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (PubChem CID 54637786) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one.

Molecular Properties

Compound Name(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
PubChem CID54637786
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc2ccccc2-c2ccccc2C1=O
InChIInChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28-/m0/s1
InChIKeyJEKWQBVWBTUQQJ-TYPXCFOJSA-N
XLogP4.24
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-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 (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The IUPAC name of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (CID 54637786) is (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-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 (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The canonical SMILES for (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)OCc2ccccc2-c2ccccc2C1=O.
What is the InChIKey of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
The InChIKey is JEKWQBVWBTUQQJ-TYPXCFOJSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28-/m0/s1.
What are the key properties of (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-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 473.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl(pyridin-3-ylmethyl)amino]methyl]-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 54637786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).