5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H24N4O3 — CID 53183941

IUPAC5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)CCc2ccccc2)C4)cc1
InChIInChI=1S/C25H24N4O3/c1-32-19-10-8-18(9-11-19)21-15-23-26-22-16-28(14-13-20(22)25(31)29(23)27-21)24(30)12-7-17-5-3-2-4-6-17/h2-6,8-11,15,27H,7,12-14,16H2,1H3
InChIKeyOTIWYEMFSMRAMC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.22
Rot. Bonds5

About 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183941) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183941
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)CCc2ccccc2)C4)cc1
InChIInChI=1S/C25H24N4O3/c1-32-19-10-8-18(9-11-19)21-15-23-26-22-16-28(14-13-20(22)25(31)29(23)27-21)24(30)12-7-17-5-3-2-4-6-17/h2-6,8-11,15,27H,7,12-14,16H2,1H3
InChIKeyOTIWYEMFSMRAMC-UHFFFAOYSA-N
XLogP3.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183941) is 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)CCc2ccccc2)C4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is OTIWYEMFSMRAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-19-10-8-18(9-11-19)21-15-23-26-22-16-28(14-13-20(22)25(31)29(23)27-21)24(30)12-7-17-5-3-2-4-6-17/h2-6,8-11,15,27H,7,12-14,16H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 428.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-12-(3-phenylpropanoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).