5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C25H28N4O — CID 167213447

IUPAC5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CCc2ccccc2)C1
InChIInChI=1S/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3
InChIKeyNHHTXAKBDZEBGE-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.17
Rot. Bonds5

About 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 167213447) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID167213447
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CCc2ccccc2)C1
InChIInChI=1S/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3
InChIKeyNHHTXAKBDZEBGE-UHFFFAOYSA-N
XLogP3.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 167213447) is 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CCc2ccccc2)C1.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is NHHTXAKBDZEBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 400.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 167213447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).