[3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C34H45N7O5 — CID 143117182

About [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 143117182) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 143117182
• Molecular Formula: C34H45N7O5
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.35
• IUPAC Name: [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NNN2C
• InChI: InChI=1S/C34H45N7O5/c1-23-20-24(21-28-30(23)36-37-38(28)2)22-29(31(42)40-16-10-25(11-17-40)39-14-6-3-7-15-39)45-33(44)41-18-12-34(13-19-41)26-8-4-5-9-27(26)35-32(43)46-34/h4-5,8-9,20-21,25,29,36-37H,3,6-7,10-19,22H2,1-2H3,(H,35,43)
• InChIKey: AEMSJGBWTGZOHI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 143117182) is [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is Cc1cc(CC(OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1NNN2C.

What is the InChIKey of [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is AEMSJGBWTGZOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-23-20-24(21-28-30(23)36-37-38(28)2)22-29(31(42)40-16-10-25(11-17-40)39-14-6-3-7-15-39)45-33(44)41-18-12-34(13-19-41)26-8-4-5-9-27(26)35-32(43)46-34/h4-5,8-9,20-21,25,29,36-37H,3,6-7,10-19,22H2,1-2H3,(H,35,43).

What are the key properties of [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 631.78 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,7-dimethyl-1,2-dihydrobenzotriazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143117182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).