(4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate

C25H20N4O2 — CID 162396899

IUPAC(4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc3cccnc3n12
InChIInChI=1S/C25H20N4O2/c1-17(30)31-25-22(16-19-11-6-3-7-12-19)28-24-21(15-18-9-4-2-5-10-18)27-20-13-8-14-26-23(20)29(24)25/h2-14H,15-16H2,1H3
InChIKeyZRECMFIAMCOBMV-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.38
Rot. Bonds5

About (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate

(4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate (PubChem CID 162396899) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate.

Molecular Properties

Compound Name(4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate
PubChem CID162396899
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name(4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate
SMILESCC(=O)Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc3cccnc3n12
InChIInChI=1S/C25H20N4O2/c1-17(30)31-25-22(16-19-11-6-3-7-12-19)28-24-21(15-18-9-4-2-5-10-18)27-20-13-8-14-26-23(20)29(24)25/h2-14H,15-16H2,1H3
InChIKeyZRECMFIAMCOBMV-UHFFFAOYSA-N
XLogP4.38
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate with MolForge

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Related Compounds

(13,16-dibenzyl-8-oxa-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,12,14,16-heptaen-12-yl) acetate
CID 135364614
[2-benzyl-8-[(2-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364502
[8-benzyl-6-phenyl-2-[(4-propan-2-ylphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364681
[2,8-dibenzyl-6-(2-methoxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364610
[8-benzyl-6-phenyl-2-[[5-(trifluoromethyl)furan-2-yl]methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364458
[8-benzyl-2-[(4-ethyl-5-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
CID 135368245
[8-benzyl-6-(4-methoxyphenyl)-2-[(5-methylfuran-2-yl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364755
[2,8-dibenzyl-6-(3-fluoro-4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364833
[8-benzyl-2-[(5-ethyl-4-methylfuran-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
CID 135368183
N-[3-(2-benzyl-3-oxopyrido[2,3-b]pyrazin-4-yl)phenyl]-N-methylacetamide
CID 22724379
[8-benzyl-6-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
CID 135364704
[2-benzyl-6-phenyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
CID 142461559

Frequently Asked Questions

What is the IUPAC name of (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate?
The IUPAC name of (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate (CID 162396899) is (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate.
What is the SMILES notation for (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate?
The canonical SMILES for (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate is CC(=O)Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc3cccnc3n12.
What is the InChIKey of (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate?
The InChIKey is ZRECMFIAMCOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-17(30)31-25-22(16-19-11-6-3-7-12-19)28-24-21(15-18-9-4-2-5-10-18)27-20-13-8-14-26-23(20)29(24)25/h2-14H,15-16H2,1H3.
What are the key properties of (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate?
(4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate has a molecular weight of 408.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dibenzyl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl) acetate is sourced from PubChem (CID 162396899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).