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

C24H23N5O5 — CID 662908

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-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)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C24H23N5O5/c1-32-10-4-9-29-21(25)16(12-17-22(29)27-20-5-2-3-8-28(20)24(17)31)23(30)26-13-15-6-7-18-19(11-15)34-14-33-18/h2-3,5-8,11-12,25H,4,9-10,13-14H2,1H3,(H,26,30)/b25-21+
InChIKeyQVCVYPWCJYUOSF-NJNXFGOHSA-N
MW461.48 g/mol
LogP1.82
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 662908) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID662908
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-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)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C24H23N5O5/c1-32-10-4-9-29-21(25)16(12-17-22(29)27-20-5-2-3-8-28(20)24(17)31)23(30)26-13-15-6-7-18-19(11-15)34-14-33-18/h2-3,5-8,11-12,25H,4,9-10,13-14H2,1H3,(H,26,30)/b25-21+
InChIKeyQVCVYPWCJYUOSF-NJNXFGOHSA-N
XLogP1.82
TPSA119.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 662908) is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-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)n3ccccc3nc2n1CCCOC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is QVCVYPWCJYUOSF-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-32-10-4-9-29-21(25)16(12-17-22(29)27-20-5-2-3-8-28(20)24(17)31)23(30)26-13-15-6-7-18-19(11-15)34-14-33-18/h2-3,5-8,11-12,25H,4,9-10,13-14H2,1H3,(H,26,30)/b25-21+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 1.82, 7 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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 662908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).