N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C33H46BrN7O2 — CID 18321212

About N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 18321212) has the molecular formula C33H46BrN7O2 and a molecular weight of 652.68 g/mol. Its IUPAC name is N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 18321212
• Molecular Formula: C33H46BrN7O2
• Molecular Weight: 652.68 g/mol
• Exact Mass: 651.29
• IUPAC Name: N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: Nc1ccc(CC(CN2CCC(N3CCCCC3)CC2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)cc1Br
• InChI: InChI=1S/C33H46BrN7O2/c34-29-21-24(8-9-30(29)35)20-26(23-38-16-10-27(11-17-38)39-14-4-1-5-15-39)36-32(42)40-18-12-28(13-19-40)41-22-25-6-2-3-7-31(25)37-33(41)43/h2-3,6-9,21,26-28H,1,4-5,10-20,22-23,35H2,(H,36,42)(H,37,43)
• InChIKey: UBVBDBYBZMKEMP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 18321212) is N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Nc1ccc(CC(CN2CCC(N3CCCCC3)CC2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)cc1Br.

What is the InChIKey of N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The InChIKey is UBVBDBYBZMKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46BrN7O2/c34-29-21-24(8-9-30(29)35)20-26(23-38-16-10-27(11-17-38)39-14-4-1-5-15-39)36-32(42)40-18-12-28(13-19-40)41-22-25-6-2-3-7-31(25)37-33(41)43/h2-3,6-9,21,26-28H,1,4-5,10-20,22-23,35H2,(H,36,42)(H,37,43).

What are the key properties of N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 652.68 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-amino-3-bromophenyl)-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 18321212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).