3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea

C32H39N3O6 — CID 54638089

About 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea

3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea (PubChem CID 54638089) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea
• PubChem CID: 54638089
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@H](C)CO)C[C@@H]2C)c(OC)c1
• InChI: 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-/m0/s1
• InChIKey: XPWZMLBKMSEGRL-ZQLNOWDWSA-N
• XLogP: 4.89
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea (CID 54638089) is 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea.

What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea?

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-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-[[(10R,11S)-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]-1-methylurea?

The InChIKey is XPWZMLBKMSEGRL-ZQLNOWDWSA-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-/m0/s1.

What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-1-methylurea?

3-(2,4-dimethoxyphenyl)-1-[[(10R,11S)-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]-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-[[(10R,11S)-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]-1-methylurea is sourced from PubChem (CID 54638089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).