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

C36H40N2O4 — CID 46238438

IUPAC(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H40N2O4/c1-26-21-38(27(2)24-39)36(40)34-16-10-9-15-33(34)32-14-8-7-11-29(32)25-41-35(26)23-37(3)22-28-17-19-31(20-18-28)42-30-12-5-4-6-13-30/h4-20,26-27,35,39H,21-25H2,1-3H3/t26-,27-,35-/m1/s1
InChIKeyBGHRQJUTYMMBFS-DOBRQBTGSA-N
MW564.73 g/mol
LogP6.64
Rot. Bonds8

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

(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (PubChem CID 46238438) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
PubChem CID46238438
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H40N2O4/c1-26-21-38(27(2)24-39)36(40)34-16-10-9-15-33(34)32-14-8-7-11-29(32)25-41-35(26)23-37(3)22-28-17-19-31(20-18-28)42-30-12-5-4-6-13-30/h4-20,26-27,35,39H,21-25H2,1-3H3/t26-,27-,35-/m1/s1
InChIKeyBGHRQJUTYMMBFS-DOBRQBTGSA-N
XLogP6.64
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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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Related Compounds

(10S,11R)-10-[[benzyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638196
(10S,11R)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638025
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 56835460
1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 71760512
1-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-phenylurea
CID 54638204
methyl N-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate
CID 54638094
1-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 56835275
(2S)-2-(dimethylamino)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-3-phenylpropanamide
CID 56835506
1-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 56835227
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcyclopropanecarboxamide
CID 56835287
(2S)-N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-2-methoxy-N-methyl-2-phenylacetamide
CID 54637644
(10S,11R)-10-[[benzyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
CID 71760484

Frequently Asked Questions

What is the IUPAC name of (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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 (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one (CID 46238438) is (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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 (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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 (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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 BGHRQJUTYMMBFS-DOBRQBTGSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-26-21-38(27(2)24-39)36(40)34-16-10-9-15-33(34)32-14-8-7-11-29(32)25-41-35(26)23-37(3)22-28-17-19-31(20-18-28)42-30-12-5-4-6-13-30/h4-20,26-27,35,39H,21-25H2,1-3H3/t26-,27-,35-/m1/s1.
What are the key properties of (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one?
(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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 564.73 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-[[methyl-[(4-phenoxyphenyl)methyl]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 46238438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).