(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

C27H29N3O5 — CID 92717456

IUPAC(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
SMILESCCCOc1ccc([C@H]2OCCn3c(-c4ccc(OC)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C27H29N3O5/c1-5-15-34-20-12-8-18(9-13-20)25-24-23-21(26(31)29(3)27(32)28(23)2)22(30(24)14-16-35-25)17-6-10-19(33-4)11-7-17/h6-13,25H,5,14-16H2,1-4H3/t25-/m1/s1
InChIKeyVJHVVZKQCKIABS-RUZDIDTESA-N
MW475.55 g/mol
LogP3.62
Rot. Bonds6

About (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

(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 (PubChem CID 92717456) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92717456
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(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
SMILESCCCOc1ccc([C@H]2OCCn3c(-c4ccc(OC)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C27H29N3O5/c1-5-15-34-20-12-8-18(9-13-20)25-24-23-21(26(31)29(3)27(32)28(23)2)22(30(24)14-16-35-25)17-6-10-19(33-4)11-7-17/h6-13,25H,5,14-16H2,1-4H3/t25-/m1/s1
InChIKeyVJHVVZKQCKIABS-RUZDIDTESA-N
XLogP3.62
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(13R)-8,13-bis(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067676
(13S)-13-(4-methoxyphenyl)-3,5-dimethyl-8-(4-methyl-3-nitrophenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059673
(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-(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-[4-(dimethylamino)phenyl]-3,5-dimethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900575
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
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
3,5-dimethyl-8-(3-methylphenyl)-13-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044443
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc([C@H]2OCCn3c(-c4ccc(OC)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1.
What is the InChIKey of (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?
The InChIKey is VJHVVZKQCKIABS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O5/c1-5-15-34-20-12-8-18(9-13-20)25-24-23-21(26(31)29(3)27(32)28(23)2)22(30(24)14-16-35-25)17-6-10-19(33-4)11-7-17/h6-13,25H,5,14-16H2,1-4H3/t25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).