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

C26H25N7O2 — CID 3240704

IUPACN-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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)n3cc(C)ccc3nc2n1CCCn1ccnc1
InChIInChI=1S/C26H25N7O2/c1-18-8-9-22-30-24-21(26(35)33(22)16-18)14-20(25(34)29-15-19-6-3-2-4-7-19)23(27)32(24)12-5-11-31-13-10-28-17-31/h2-4,6-10,13-14,16-17,27H,5,11-12,15H2,1H3,(H,29,34)/b27-23+
InChIKeyMSFKGKOXQMOMLS-SLEBQGDGSA-N
MW467.53 g/mol
LogP2.65
Rot. Bonds7

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

N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3240704) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3240704
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC NameN-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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)n3cc(C)ccc3nc2n1CCCn1ccnc1
InChIInChI=1S/C26H25N7O2/c1-18-8-9-22-30-24-21(26(35)33(22)16-18)14-20(25(34)29-15-19-6-3-2-4-7-19)23(27)32(24)12-5-11-31-13-10-28-17-31/h2-4,6-10,13-14,16-17,27H,5,11-12,15H2,1H3,(H,29,34)/b27-23+
InChIKeyMSFKGKOXQMOMLS-SLEBQGDGSA-N
XLogP2.65
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.65
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-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3240704) is N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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)n3cc(C)ccc3nc2n1CCCn1ccnc1.
What is the InChIKey of N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is MSFKGKOXQMOMLS-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-18-8-9-22-30-24-21(26(35)33(22)16-18)14-20(25(34)29-15-19-6-3-2-4-7-19)23(27)32(24)12-5-11-31-13-10-28-17-31/h2-4,6-10,13-14,16-17,27H,5,11-12,15H2,1H3,(H,29,34)/b27-23+.
What are the key properties of N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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 467.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(3-imidazol-1-ylpropyl)-6-imino-13-methyl-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 3240704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).