[3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate

C33H45N8O4+ — CID 143117173

About [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate

[3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 143117173) has the molecular formula C33H45N8O4+ and a molecular weight of 617.78 g/mol. Its IUPAC name is [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 143117173
• Molecular Formula: C33H45N8O4+
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.36
• IUPAC Name: [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NN[NH2+]2
• InChI: InChI=1S/C33H44N8O4/c1-22-19-23(20-27-29(22)37-38-36-27)21-28(30(42)40-15-9-24(10-16-40)39-13-5-2-6-14-39)45-32(44)41-17-11-33(12-18-41)25-7-3-4-8-26(25)34-31(43)35-33/h3-4,7-8,19-20,24,28,36-38H,2,5-6,9-18,21H2,1H3,(H2,34,35,43)/p+1
• InChIKey: IOALAGDDGQGBRX-UHFFFAOYSA-O
• XLogP: 2.69
• TPSA: 134.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate (CID 143117173) is [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate is Cc1cc(CC(OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NN[NH2+]2.

What is the InChIKey of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?

The InChIKey is IOALAGDDGQGBRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N8O4/c1-22-19-23(20-27-29(22)37-38-36-27)21-28(30(42)40-15-9-24(10-16-40)39-13-5-2-6-14-39)45-32(44)41-17-11-33(12-18-41)25-7-3-4-8-26(25)34-31(43)35-33/h3-4,7-8,19-20,24,28,36-38H,2,5-6,9-18,21H2,1H3,(H2,34,35,43)/p+1.

What are the key properties of [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate?

[3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 617.78 g/mol, XLogP of 2.69, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-methyl-2,3-dihydro-1H-benzotriazol-3-ium-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143117173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).