11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C24H26N4O2 — CID 166161723

IUPAC11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCOc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H26N4O2/c1-30-20-9-7-19(8-10-20)16-27-13-14-28-22-11-12-26(15-18-5-3-2-4-6-18)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3
InChIKeyHYJVPXSBYMFMLV-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.83
Rot. Bonds5

About 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161723) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161723
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCOc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H26N4O2/c1-30-20-9-7-19(8-10-20)16-27-13-14-28-22-11-12-26(15-18-5-3-2-4-6-18)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3
InChIKeyHYJVPXSBYMFMLV-UHFFFAOYSA-N
XLogP2.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161723) is 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is COc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is HYJVPXSBYMFMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-30-20-9-7-19(8-10-20)16-27-13-14-28-22-11-12-26(15-18-5-3-2-4-6-18)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3.
What are the key properties of 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 402.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).