5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one

C25H28N4O — CID 166161713

IUPAC5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
SMILESCc1ccccc1CN1CCCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3
InChIKeyNRPMMIDIPAKAHT-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.52
Rot. Bonds4

About 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one

5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one (PubChem CID 166161713) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one.

Molecular Properties

Compound Name5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
PubChem CID166161713
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
SMILESCc1ccccc1CN1CCCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3
InChIKeyNRPMMIDIPAKAHT-UHFFFAOYSA-N
XLogP3.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
The IUPAC name of 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one (CID 166161713) is 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one.
What is the SMILES notation for 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
The canonical SMILES for 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one is Cc1ccccc1CN1CCCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1.
What is the InChIKey of 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
The InChIKey is NRPMMIDIPAKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-19-8-5-6-11-21(19)17-28-13-7-14-29-23-12-15-27(16-20-9-3-2-4-10-20)18-22(23)24(30)26-25(28)29/h2-6,8-11H,7,12-18H2,1H3.
What are the key properties of 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one has a molecular weight of 400.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one is sourced from PubChem (CID 166161713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).