11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C26H30N4O4 — CID 169060363

IUPAC11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCOc1cc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc(OC)c1OC
InChIInChI=1S/C26H30N4O4/c1-32-22-13-19(14-23(33-2)24(22)34-3)16-30-25(31)20-17-28(15-18-7-5-4-6-8-18)11-9-21(20)29-12-10-27-26(29)30/h4-8,13-14H,9-12,15-17H2,1-3H3
InChIKeyJBEZFLUDVLJUNV-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.89
Rot. Bonds7

About 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169060363) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID169060363
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCOc1cc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc(OC)c1OC
InChIInChI=1S/C26H30N4O4/c1-32-22-13-19(14-23(33-2)24(22)34-3)16-30-25(31)20-17-28(15-18-7-5-4-6-8-18)11-9-21(20)29-12-10-27-26(29)30/h4-8,13-14H,9-12,15-17H2,1-3H3
InChIKeyJBEZFLUDVLJUNV-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169060363) is 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is COc1cc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc(OC)c1OC.
What is the InChIKey of 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is JBEZFLUDVLJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-32-22-13-19(14-23(33-2)24(22)34-3)16-30-25(31)20-17-28(15-18-7-5-4-6-8-18)11-9-21(20)29-12-10-27-26(29)30/h4-8,13-14H,9-12,15-17H2,1-3H3.
What are the key properties of 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 462.55 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169060363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).