N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

C26H20N4O4 — CID 46328091

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C26H20N4O4/c31-25(28-14-17-8-9-22-23(13-17)34-16-33-22)19-5-1-4-18(12-19)15-30-24-20(6-2-10-27-24)29-11-3-7-21(29)26(30)32/h1-13H,14-16H2,(H,28,31)
InChIKeyIZZXLSBDWGVVGM-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (PubChem CID 46328091) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
PubChem CID46328091
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C26H20N4O4/c31-25(28-14-17-8-9-22-23(13-17)34-16-33-22)19-5-1-4-18(12-19)15-30-24-20(6-2-10-27-24)29-11-3-7-21(29)26(30)32/h1-13H,14-16H2,(H,28,31)
InChIKeyIZZXLSBDWGVVGM-UHFFFAOYSA-N
XLogP3.36
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328097
N-[3-(2-methylpiperidin-1-yl)propyl]-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328131
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553394
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
N-(3-chlorophenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274067
8-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 46328093
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 1091765
N-[(2-methylphenyl)methyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784468
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134797046
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84556572

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide (CID 46328091) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(Cn2c(=O)c3cccn3c3cccnc32)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
The InChIKey is IZZXLSBDWGVVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-25(28-14-17-8-9-22-23(13-17)34-16-33-22)19-5-1-4-18(12-19)15-30-24-20(6-2-10-27-24)29-11-3-7-21(29)26(30)32/h1-13H,14-16H2,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide has a molecular weight of 452.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide is sourced from PubChem (CID 46328091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).