N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide

C21H22N4O3 — CID 20919369

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnn2c3c(cnc12)CCCCCC3
InChIInChI=1S/C21H22N4O3/c26-21(23-10-14-7-8-18-19(9-14)28-13-27-18)16-12-24-25-17-6-4-2-1-3-5-15(17)11-22-20(16)25/h7-9,11-12H,1-6,10,13H2,(H,23,26)
InChIKeyZUDFSBBIWCDZBR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.05
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide (PubChem CID 20919369) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
PubChem CID20919369
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnn2c3c(cnc12)CCCCCC3
InChIInChI=1S/C21H22N4O3/c26-21(23-10-14-7-8-18-19(9-14)28-13-27-18)16-12-24-25-17-6-4-2-1-3-5-15(17)11-22-20(16)25/h7-9,11-12H,1-6,10,13H2,(H,23,26)
InChIKeyZUDFSBBIWCDZBR-UHFFFAOYSA-N
XLogP3.05
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene-5-carboxamide
CID 20919334
7-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42873313
N-(thiophen-2-ylmethyl)-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene-5-carboxamide
CID 20919339
N-(1,3-benzodioxol-5-ylmethyl)-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39004143
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-[(2,3-dimethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide
CID 20919240
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
N-cyclopentyl-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
CID 20919360
N-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167909
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-chloropyridine-4-carboxamide
CID 114923373

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide (CID 20919369) is N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnn2c3c(cnc12)CCCCCC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The InChIKey is ZUDFSBBIWCDZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21(23-10-14-7-8-18-19(9-14)28-13-27-18)16-12-24-25-17-6-4-2-1-3-5-15(17)11-22-20(16)25/h7-9,11-12H,1-6,10,13H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 20919369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).