tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C30H36N6O4 — CID 167560532

About tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 167560532) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 167560532
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(C)=O)cc2)c1
• InChI: InChI=1S/C30H36N6O4/c1-6-19-11-12-32-23(13-19)33-27(38)21-9-7-20(8-10-21)24-25(18(2)37)36(31)26(34-24)22-14-30(15-22)16-35(17-30)28(39)40-29(3,4)5/h7-13,22H,6,14-17,31H2,1-5H3,(H,32,33,38)
• InChIKey: DAOODDNIJNTUHY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 167560532) is tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CCc1ccnc(NC(=O)c2ccc(-c3nc(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)n(N)c3C(C)=O)cc2)c1.

What is the InChIKey of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is DAOODDNIJNTUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-6-19-11-12-32-23(13-19)33-27(38)21-9-7-20(8-10-21)24-25(18(2)37)36(31)26(34-24)22-14-30(15-22)16-35(17-30)28(39)40-29(3,4)5/h7-13,22H,6,14-17,31H2,1-5H3,(H,32,33,38).

What are the key properties of tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-acetyl-1-amino-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 167560532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).