3-(2,4-dimethoxyphenyl)-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-methylurea

C32H39N3O6 — CID 54638090

IUPAC3-(2,4-dimethoxyphenyl)-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-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1
InChIInChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30-/m1/s1
InChIKeyXPWZMLBKMSEGRL-VDZJOXJSSA-N
MW561.68 g/mol
LogP4.89
Rot. Bonds7

About 3-(2,4-dimethoxyphenyl)-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-methylurea

3-(2,4-dimethoxyphenyl)-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-methylurea (PubChem CID 54638090) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-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-methylurea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-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-methylurea
PubChem CID54638090
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name3-(2,4-dimethoxyphenyl)-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-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1
InChIInChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30-/m1/s1
InChIKeyXPWZMLBKMSEGRL-VDZJOXJSSA-N
XLogP4.89
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-dimethoxyphenyl)-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-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-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-methylurea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-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-methylurea (CID 54638090) is 3-(2,4-dimethoxyphenyl)-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-methylurea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-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-methylurea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-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-methylurea is COc1ccc(NC(=O)N(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-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-methylurea?
The InChIKey is XPWZMLBKMSEGRL-VDZJOXJSSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30-/m1/s1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-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-methylurea?
3-(2,4-dimethoxyphenyl)-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-methylurea has a molecular weight of 561.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-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-methylurea is sourced from PubChem (CID 54638090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).