tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate

C27H31N7O5 — CID 91401379

About tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate

tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate (PubChem CID 91401379) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
• PubChem CID: 91401379
• Molecular Formula: C27H31N7O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate
• SMILES: CCCN(Nc1n[nH]c(=O)c2ccccc12)C(=O)CCc1nc(-c2cccc(NC(=O)OC(C)(C)C)c2)no1
• InChI: InChI=1S/C27H31N7O5/c1-5-15-34(32-24-19-11-6-7-12-20(19)25(36)31-30-24)22(35)14-13-21-29-23(33-39-21)17-9-8-10-18(16-17)28-26(37)38-27(2,3)4/h6-12,16H,5,13-15H2,1-4H3,(H,28,37)(H,30,32)(H,31,36)
• InChIKey: UJIHQURKJYSTIU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 155.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate (CID 91401379) is tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate is CCCN(Nc1n[nH]c(=O)c2ccccc12)C(=O)CCc1nc(-c2cccc(NC(=O)OC(C)(C)C)c2)no1.

What is the InChIKey of tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?

The InChIKey is UJIHQURKJYSTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-5-15-34(32-24-19-11-6-7-12-20(19)25(36)31-30-24)22(35)14-13-21-29-23(33-39-21)17-9-8-10-18(16-17)28-26(37)38-27(2,3)4/h6-12,16H,5,13-15H2,1-4H3,(H,28,37)(H,30,32)(H,31,36).

What are the key properties of tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate?

tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate has a molecular weight of 533.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[3-oxo-3-[[(4-oxo-3H-phthalazin-1-yl)amino]-propylamino]propyl]-1,2,4-oxadiazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 91401379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).