(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

C26H27N3O6 — CID 51610726

IUPAC(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
SMILESCOc1cc(OC)c([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC
InChIInChI=1S/C26H27N3O6/c1-27-22-20(25(30)28(2)26(27)31)21(15-9-7-6-8-10-15)29-11-12-35-24(23(22)29)16-13-18(33-4)19(34-5)14-17(16)32-3/h6-10,13-14,24H,11-12H2,1-5H3/t24-/m0/s1
InChIKeyPGYWQFJPRNUASG-DEOSSOPVSA-N
MW477.52 g/mol
LogP2.85
Rot. Bonds5

About (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

(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 (PubChem CID 51610726) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51610726
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name(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
SMILESCOc1cc(OC)c([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC
InChIInChI=1S/C26H27N3O6/c1-27-22-20(25(30)28(2)26(27)31)21(15-9-7-6-8-10-15)29-11-12-35-24(23(22)29)16-13-18(33-4)19(34-5)14-17(16)32-3/h6-10,13-14,24H,11-12H2,1-5H3/t24-/m0/s1
InChIKeyPGYWQFJPRNUASG-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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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
(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
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
13-(4-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 4900917
(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
3,5-dimethyl-13-(4-oxochromen-3-yl)-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4975024
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
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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC.
What is the InChIKey of (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?
The InChIKey is PGYWQFJPRNUASG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-27-22-20(25(30)28(2)26(27)31)21(15-9-7-6-8-10-15)29-11-12-35-24(23(22)29)16-13-18(33-4)19(34-5)14-17(16)32-3/h6-10,13-14,24H,11-12H2,1-5H3/t24-/m0/s1.
What are the key properties of (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?
(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 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)-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 is sourced from PubChem (CID 51610726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).