(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C27H29N3O5 — CID 95059958

IUPAC(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc([C@@H]2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O
InChIInChI=1S/C27H29N3O5/c1-15-8-7-9-16(12-15)21-20-22(28(4)26(33)29(5)25(20)32)23-24(35-14-27(2,3)30(21)23)17-10-11-19(34-6)18(31)13-17/h7-13,24,31H,14H2,1-6H3/t24-/m0/s1
InChIKeyYEFMSKNHXWULMP-DEOSSOPVSA-N
MW475.55 g/mol
LogP3.58
Rot. Bonds3

About (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 95059958) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID95059958
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCOc1ccc([C@@H]2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O
InChIInChI=1S/C27H29N3O5/c1-15-8-7-9-16(12-15)21-20-22(28(4)26(33)29(5)25(20)32)23-24(35-14-27(2,3)30(21)23)17-10-11-19(34-6)18(31)13-17/h7-13,24,31H,14H2,1-6H3/t24-/m0/s1
InChIKeyYEFMSKNHXWULMP-DEOSSOPVSA-N
XLogP3.58
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-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

(13S)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039739
13-(3-hydroxy-4-methoxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4972601
13-(4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044485
(13R)-13-(4-chlorophenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93039721
13-(3,4-dihydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4893794
13-(2,4-dihydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900332
(13R)-13-(3-hydroxyphenyl)-3,5,10,10-tetramethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40986658
(13S)-13-(2-methoxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059727
(13R)-13-(2-hydroxyphenyl)-3,5,10,10-tetramethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067481
(13R)-13-(2-hydroxyphenyl)-8-(4-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067376
8-(4-chlorophenyl)-13-(3-methoxyphenyl)-3,5,10,10-tetramethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 23610146
(13R)-3,5,10,10-tetramethyl-8-phenyl-13-(2,4,6-trimethylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059839

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 95059958) is (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-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-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is COc1ccc([C@@H]2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1O.
What is the InChIKey of (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is YEFMSKNHXWULMP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-15-8-7-9-16(12-15)21-20-22(28(4)26(33)29(5)25(20)32)23-24(35-14-27(2,3)30(21)23)17-10-11-19(34-6)18(31)13-17/h7-13,24,31H,14H2,1-6H3/t24-/m0/s1.
What are the key properties of (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-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 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(3-hydroxy-4-methoxyphenyl)-3,5,10,10-tetramethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 95059958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).