6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide

C21H18BrN5O — CID 2965406

IUPAC6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIInChI=1S/C21H18BrN5O/c22-16-4-5-19-17(11-16)18(12-20(26-19)15-3-1-6-23-13-15)21(28)25-7-2-9-27-10-8-24-14-27/h1,3-6,8,10-14H,2,7,9H2,(H,25,28)
InChIKeyWIRXBKRBXVFRMM-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.08
Rot. Bonds6

About 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide

6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 2965406) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID2965406
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIInChI=1S/C21H18BrN5O/c22-16-4-5-19-17(11-16)18(12-20(26-19)15-3-1-6-23-13-15)21(28)25-7-2-9-27-10-8-24-14-27/h1,3-6,8,10-14H,2,7,9H2,(H,25,28)
InChIKeyWIRXBKRBXVFRMM-UHFFFAOYSA-N
XLogP4.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide (CID 2965406) is 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide is O=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is WIRXBKRBXVFRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/c22-16-4-5-19-17(11-16)18(12-20(26-19)15-3-1-6-23-13-15)21(28)25-7-2-9-27-10-8-24-14-27/h1,3-6,8,10-14H,2,7,9H2,(H,25,28).
What are the key properties of 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide?
6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 436.31 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-imidazol-1-ylpropyl)-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 2965406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).