N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide

C36H47BrN8O2 — CID 18356855

About N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide

N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide (PubChem CID 18356855) has the molecular formula C36H47BrN8O2 and a molecular weight of 703.73 g/mol. Its IUPAC name is N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide
• PubChem CID: 18356855
• Molecular Formula: C36H47BrN8O2
• Molecular Weight: 703.73 g/mol
• Exact Mass: 702.30
• IUPAC Name: N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide
• SMILES: Cc1cc(CC(/N=C(\NC#N)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(C)c1Br
• InChI: InChI=1S/C36H47BrN8O2/c1-25-20-27(21-26(2)33(25)37)22-32(34(46)43-16-10-29(11-17-43)42-14-6-3-7-15-42)40-35(39-24-38)44-18-12-30(13-19-44)45-23-28-8-4-5-9-31(28)41-36(45)47/h4-5,8-9,20-21,29-30,32H,3,6-7,10-19,22-23H2,1-2H3,(H,39,40)(H,41,47)
• InChIKey: BJICSXGOPTYRBN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 107.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide?

The IUPAC name of N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide (CID 18356855) is N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide.

What is the SMILES notation for N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide?

The canonical SMILES for N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide is Cc1cc(CC(/N=C(\NC#N)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(C)c1Br.

What is the InChIKey of N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide?

The InChIKey is BJICSXGOPTYRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47BrN8O2/c1-25-20-27(21-26(2)33(25)37)22-32(34(46)43-16-10-29(11-17-43)42-14-6-3-7-15-42)40-35(39-24-38)44-18-12-30(13-19-44)45-23-28-8-4-5-9-31(28)41-36(45)47/h4-5,8-9,20-21,29-30,32H,3,6-7,10-19,22-23H2,1-2H3,(H,39,40)(H,41,47).

What are the key properties of N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide?

N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide has a molecular weight of 703.73 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-N-cyano-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboximidamide is sourced from PubChem (CID 18356855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).