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

C27H29N3O4 — CID 53044485

IUPAC13-(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(C2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C27H29N3O4/c1-16-8-7-9-18(14-16)21-20-22(28(4)26(32)29(5)25(20)31)23-24(34-15-27(2,3)30(21)23)17-10-12-19(33-6)13-11-17/h7-14,24H,15H2,1-6H3
InChIKeyOVZFNFFITHFWLC-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.88
Rot. Bonds3

About 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

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 (PubChem CID 53044485) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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 CID53044485
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name13-(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(C2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1
InChIInChI=1S/C27H29N3O4/c1-16-8-7-9-18(14-16)21-20-22(28(4)26(32)29(5)25(20)31)23-24(34-15-27(2,3)30(21)23)17-10-12-19(33-6)13-11-17/h7-14,24H,15H2,1-6H3
InChIKeyOVZFNFFITHFWLC-UHFFFAOYSA-N
XLogP3.88
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2OCC(C)(C)n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1.
What is the InChIKey of 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?
The InChIKey is OVZFNFFITHFWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-16-8-7-9-18(14-16)21-20-22(28(4)26(32)29(5)25(20)31)23-24(34-15-27(2,3)30(21)23)17-10-12-19(33-6)13-11-17/h7-14,24H,15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 459.55 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53044485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).