N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C21H18N4O4 — CID 84818990

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1ccc2nc3c(cc(C(=O)NCc4ccc5c(c4)OCO5)n3C)c(=O)n2c1
InChIInChI=1S/C21H18N4O4/c1-12-3-6-18-23-19-14(21(27)25(18)10-12)8-15(24(19)2)20(26)22-9-13-4-5-16-17(7-13)29-11-28-16/h3-8,10H,9,11H2,1-2H3,(H,22,26)
InChIKeyJYRBMUBSNZSGLQ-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.15
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 84818990) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID84818990
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1ccc2nc3c(cc(C(=O)NCc4ccc5c(c4)OCO5)n3C)c(=O)n2c1
InChIInChI=1S/C21H18N4O4/c1-12-3-6-18-23-19-14(21(27)25(18)10-12)8-15(24(19)2)20(26)22-9-13-4-5-16-17(7-13)29-11-28-16/h3-8,10H,9,11H2,1-2H3,(H,22,26)
InChIKeyJYRBMUBSNZSGLQ-UHFFFAOYSA-N
XLogP2.15
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Related Compounds

6,12-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818925
N-benzhydryl-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84819004
6,10-dimethyl-N-[(4-methylphenyl)methyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3600771
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 84575392
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 71458576
N-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 984704
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3805636
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3813742
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 84818990) is N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1ccc2nc3c(cc(C(=O)NCc4ccc5c(c4)OCO5)n3C)c(=O)n2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is JYRBMUBSNZSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-12-3-6-18-23-19-14(21(27)25(18)10-12)8-15(24(19)2)20(26)22-9-13-4-5-16-17(7-13)29-11-28-16/h3-8,10H,9,11H2,1-2H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 2.15, 3 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)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 84818990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).