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]-3-(4-methoxyphenyl)-1-methylurea

C31H37N3O5 — CID 56835209

IUPAC1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m0/s1
InChIKeyULNLJDUAQDCMRA-SYZUXVNWSA-N
MW531.65 g/mol
LogP4.88
Rot. Bonds6

About 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]-3-(4-methoxyphenyl)-1-methylurea

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]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 56835209) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 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]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID56835209
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name1-[[(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]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m0/s1
InChIKeyULNLJDUAQDCMRA-SYZUXVNWSA-N
XLogP4.88
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-3-(4-methoxyphenyl)-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 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]-3-(4-methoxyphenyl)-1-methylurea (CID 56835209) is 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]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 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]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 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]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of 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]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is ULNLJDUAQDCMRA-SYZUXVNWSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m0/s1.
What are the key properties of 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]-3-(4-methoxyphenyl)-1-methylurea?
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]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 531.65 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 56835209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).