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

C24H23N5O4 — CID 663493

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C24H23N5O4/c1-3-8-28-20(25)16(23(30)26-12-15-6-7-18-19(10-15)33-13-32-18)11-17-22(28)27-21-14(2)5-4-9-29(21)24(17)31/h4-7,9-11,25H,3,8,12-13H2,1-2H3,(H,26,30)/b25-20+
InChIKeyIRFNUUFXOSNMJP-LKUDQCMESA-N
MW445.48 g/mol
LogP2.51
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 663493) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID663493
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C24H23N5O4/c1-3-8-28-20(25)16(23(30)26-12-15-6-7-18-19(10-15)33-13-32-18)11-17-22(28)27-21-14(2)5-4-9-29(21)24(17)31/h4-7,9-11,25H,3,8,12-13H2,1-2H3,(H,26,30)/b25-20+
InChIKeyIRFNUUFXOSNMJP-LKUDQCMESA-N
XLogP2.51
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 663493) is N-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-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)n3cccc(C)c3nc2n1CCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is IRFNUUFXOSNMJP-LKUDQCMESA-N. The full InChI is InChI=1S/C24H23N5O4/c1-3-8-28-20(25)16(23(30)26-12-15-6-7-18-19(10-15)33-13-32-18)11-17-22(28)27-21-14(2)5-4-9-29(21)24(17)31/h4-7,9-11,25H,3,8,12-13H2,1-2H3,(H,26,30)/b25-20+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 663493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).