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

C22H23N7O2 — CID 3152469

IUPAC7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-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)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C22H23N7O2/c1-3-7-25-21(30)16-13-17-20(26-19-15(2)6-4-10-29(19)22(17)31)28(18(16)23)11-5-9-27-12-8-24-14-27/h3-4,6,8,10,12-14,23H,1,5,7,9,11H2,2H3,(H,25,30)/b23-18+
InChIKeyQOLHBPNGAXWLEU-PTGBLXJZSA-N
MW417.47 g/mol
LogP1.64
Rot. Bonds7

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

7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3152469) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3152469
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-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)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C22H23N7O2/c1-3-7-25-21(30)16-13-17-20(26-19-15(2)6-4-10-29(19)22(17)31)28(18(16)23)11-5-9-27-12-8-24-14-27/h3-4,6,8,10,12-14,23H,1,5,7,9,11H2,2H3,(H,25,30)/b23-18+
InChIKeyQOLHBPNGAXWLEU-PTGBLXJZSA-N
XLogP1.64
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3152469) is 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-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 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-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)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.
What is the InChIKey of 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is QOLHBPNGAXWLEU-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-3-7-25-21(30)16-13-17-20(26-19-15(2)6-4-10-29(19)22(17)31)28(18(16)23)11-5-9-27-12-8-24-14-27/h3-4,6,8,10,12-14,23H,1,5,7,9,11H2,2H3,(H,25,30)/b23-18+.
What are the key properties of 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-imidazol-1-ylpropyl)-6-imino-11-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3152469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).