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

C24H19N5O3 — CID 661575

IUPACN-benzyl-7-(furan-2-ylmethyl)-6-imino-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)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C24H19N5O3/c25-21-18(23(30)26-14-16-7-2-1-3-8-16)13-19-22(29(21)15-17-9-6-12-32-17)27-20-10-4-5-11-28(20)24(19)31/h1-13,25H,14-15H2,(H,26,30)/b25-21+
InChIKeyRZSLKGYJTJOJGE-NJNXFGOHSA-N
MW425.45 g/mol
LogP2.70
Rot. Bonds5

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

N-benzyl-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 661575) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-benzyl-7-(furan-2-ylmethyl)-6-imino-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-benzyl-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID661575
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC NameN-benzyl-7-(furan-2-ylmethyl)-6-imino-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)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C24H19N5O3/c25-21-18(23(30)26-14-16-7-2-1-3-8-16)13-19-22(29(21)15-17-9-6-12-32-17)27-20-10-4-5-11-28(20)24(19)31/h1-13,25H,14-15H2,(H,26,30)/b25-21+
InChIKeyRZSLKGYJTJOJGE-NJNXFGOHSA-N
XLogP2.70
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzyl-7-(furan-2-ylmethyl)-6-imino-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-benzyl-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 661575) is N-benzyl-7-(furan-2-ylmethyl)-6-imino-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-benzyl-7-(furan-2-ylmethyl)-6-imino-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-benzyl-7-(furan-2-ylmethyl)-6-imino-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)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1.
What is the InChIKey of N-benzyl-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is RZSLKGYJTJOJGE-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H19N5O3/c25-21-18(23(30)26-14-16-7-2-1-3-8-16)13-19-22(29(21)15-17-9-6-12-32-17)27-20-10-4-5-11-28(20)24(19)31/h1-13,25H,14-15H2,(H,26,30)/b25-21+.
What are the key properties of N-benzyl-7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-benzyl-7-(furan-2-ylmethyl)-6-imino-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 425.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(furan-2-ylmethyl)-6-imino-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 661575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).