(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C26H27N3O6 — CID 41067620

IUPAC(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cccc(OC)c2OC)cc1
InChIInChI=1S/C26H27N3O6/c1-27-21-19(25(30)28(2)26(27)31)20(15-9-11-16(32-3)12-10-15)29-13-14-35-24(22(21)29)17-7-6-8-18(33-4)23(17)34-5/h6-12,24H,13-14H2,1-5H3/t24-/m0/s1
InChIKeyXSDBNTQWMVDQSP-DEOSSOPVSA-N
MW477.52 g/mol
LogP2.85
Rot. Bonds5

About (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 41067620) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID41067620
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cccc(OC)c2OC)cc1
InChIInChI=1S/C26H27N3O6/c1-27-21-19(25(30)28(2)26(27)31)20(15-9-11-16(32-3)12-10-15)29-13-14-35-24(22(21)29)17-7-6-8-18(33-4)23(17)34-5/h6-12,24H,13-14H2,1-5H3/t24-/m0/s1
InChIKeyXSDBNTQWMVDQSP-DEOSSOPVSA-N
XLogP2.85
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

8-(4-methoxyphenyl)-3,5-dimethyl-13-(2-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 46263100
(13S)-13-(2,5-dihydroxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067246
(13S)-13-(1H-indol-3-yl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067394
(13R)-8-(4-methoxyphenyl)-3,5-dimethyl-13-thiophen-2-yl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41028979
(13S)-3,5-dimethyl-8-phenyl-13-(2,4,5-trimethoxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 51610726
13-(2-hydroxy-3-methoxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53022964
(13R)-8-(4-methoxyphenyl)-3,5-dimethyl-13-(4-propoxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 92717456
3,5-dimethyl-8-phenyl-13-(2-propan-2-yloxyphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044414
(13S)-13-(2-chlorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067326
(13R)-13-(2-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 7645561
8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4972959
3,5-dimethyl-13-(3-methylphenyl)-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044429

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 41067620) is (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cccc(OC)c2OC)cc1.
What is the InChIKey of (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is XSDBNTQWMVDQSP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-27-21-19(25(30)28(2)26(27)31)20(15-9-11-16(32-3)12-10-15)29-13-14-35-24(22(21)29)17-7-6-8-18(33-4)23(17)34-5/h6-12,24H,13-14H2,1-5H3/t24-/m0/s1.
What are the key properties of (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 477.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(2,3-dimethoxyphenyl)-8-(4-methoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 41067620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).