N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C19H21N5O3 — CID 16823220

IUPACN-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C19H21N5O3/c25-16-11-14-10-15(9-13-3-1-7-24(16)17(13)14)22-19(27)18(26)21-4-2-6-23-8-5-20-12-23/h5,8-10,12H,1-4,6-7,11H2,(H,21,26)(H,22,27)
InChIKeyBEPMZGNLDXKVHN-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.86
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 16823220) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID16823220
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C19H21N5O3/c25-16-11-14-10-15(9-13-3-1-7-24(16)17(13)14)22-19(27)18(26)21-4-2-6-23-8-5-20-12-23/h5,8-10,12H,1-4,6-7,11H2,(H,21,26)(H,22,27)
InChIKeyBEPMZGNLDXKVHN-UHFFFAOYSA-N
XLogP0.86
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 16823220) is N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is O=C(NCCCn1ccnc1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is BEPMZGNLDXKVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-16-11-14-10-15(9-13-3-1-7-24(16)17(13)14)22-19(27)18(26)21-4-2-6-23-8-5-20-12-23/h5,8-10,12H,1-4,6-7,11H2,(H,21,26)(H,22,27).
What are the key properties of N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 367.41 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 16823220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).