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

C20H21N7O2 — CID 1080219

IUPAC7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-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)NC)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C20H21N7O2/c1-13-5-3-8-27-17(13)24-18-15(20(27)29)11-14(19(28)22-2)16(21)26(18)9-4-7-25-10-6-23-12-25/h3,5-6,8,10-12,21H,4,7,9H2,1-2H3,(H,22,28)/b21-16+
InChIKeyRKMPKTBNIYBMDB-LTGZKZEYSA-N
MW391.44 g/mol
LogP1.08
Rot. Bonds5

About 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-2-oxo-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-N,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1080219) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-2-oxo-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-N,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1080219
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-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)NC)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C20H21N7O2/c1-13-5-3-8-27-17(13)24-18-15(20(27)29)11-14(19(28)22-2)16(21)26(18)9-4-7-25-10-6-23-12-25/h3,5-6,8,10-12,21H,4,7,9H2,1-2H3,(H,22,28)/b21-16+
InChIKeyRKMPKTBNIYBMDB-LTGZKZEYSA-N
XLogP1.08
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.08
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 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-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 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1080219) is 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-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 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-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 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-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)NC)cc2c(=O)n3cccc(C)c3nc2n1CCCn1ccnc1.
What is the InChIKey of 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is RKMPKTBNIYBMDB-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-13-5-3-8-27-17(13)24-18-15(20(27)29)11-14(19(28)22-2)16(21)26(18)9-4-7-25-10-6-23-12-25/h3,5-6,8,10-12,21H,4,7,9H2,1-2H3,(H,22,28)/b21-16+.
What are the key properties of 7-(3-imidazol-1-ylpropyl)-6-imino-N,11-dimethyl-2-oxo-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-N,11-dimethyl-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 391.44 g/mol, XLogP of 1.08, 5 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-N,11-dimethyl-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 1080219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).