N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C26H20N6O4 — CID 662595

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIInChI=1S/C26H20N6O4/c27-23-18(25(33)29-13-16-6-7-20-21(10-16)36-15-35-20)11-19-24(32(23)14-17-4-3-8-28-12-17)30-22-5-1-2-9-31(22)26(19)34/h1-12,27H,13-15H2,(H,29,33)/b27-23+
InChIKeyUQXVMCPFDVTXMC-SLEBQGDGSA-N
MW480.48 g/mol
LogP2.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 662595) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID662595
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIInChI=1S/C26H20N6O4/c27-23-18(25(33)29-13-16-6-7-20-21(10-16)36-15-35-20)11-19-24(32(23)14-17-4-3-8-28-12-17)30-22-5-1-2-9-31(22)26(19)34/h1-12,27H,13-15H2,(H,29,33)/b27-23+
InChIKeyUQXVMCPFDVTXMC-SLEBQGDGSA-N
XLogP2.23
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 662595) is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is UQXVMCPFDVTXMC-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H20N6O4/c27-23-18(25(33)29-13-16-6-7-20-21(10-16)36-15-35-20)11-19-24(32(23)14-17-4-3-8-28-12-17)30-22-5-1-2-9-31(22)26(19)34/h1-12,27H,13-15H2,(H,29,33)/b27-23+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 662595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).