4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide

C23H26N4O — CID 2985645

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H26N4O/c28-23(25-11-3-13-26-15-12-24-18-26)21-8-6-19(7-9-21)16-27-14-10-20-4-1-2-5-22(20)17-27/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2,(H,25,28)
InChIKeyBKWMIDBXKMAPAA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.26
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 2985645) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID2985645
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H26N4O/c28-23(25-11-3-13-26-15-12-24-18-26)21-8-6-19(7-9-21)16-27-14-10-20-4-1-2-5-22(20)17-27/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2,(H,25,28)
InChIKeyBKWMIDBXKMAPAA-UHFFFAOYSA-N
XLogP3.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide 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 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide (CID 2985645) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide is O=C(NCCCn1ccnc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is BKWMIDBXKMAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23(25-11-3-13-26-15-12-24-18-26)21-8-6-19(7-9-21)16-27-14-10-20-4-1-2-5-22(20)17-27/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2,(H,25,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 374.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 2985645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).