tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C18H23Cl2N7O2 — CID 90391404

About tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 90391404) has the molecular formula C18H23Cl2N7O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 90391404
• Molecular Formula: C18H23Cl2N7O2
• Molecular Weight: 440.34 g/mol
• Exact Mass: 439.13
• IUPAC Name: tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CN(c1c(Cl)cc(Nc3n[nH]c(N)n3)cc1Cl)C2
• InChI: InChI=1S/C18H23Cl2N7O2/c1-17(2,3)29-16(28)27-8-18(9-27)6-26(7-18)13-11(19)4-10(5-12(13)20)22-15-23-14(21)24-25-15/h4-5H,6-9H2,1-3H3,(H4,21,22,23,24,25)
• InChIKey: OUSUVLYVAIJYNE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.34
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 90391404) is tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1c(Cl)cc(Nc3n[nH]c(N)n3)cc1Cl)C2.

What is the InChIKey of tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is OUSUVLYVAIJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N7O2/c1-17(2,3)29-16(28)27-8-18(9-27)6-26(7-18)13-11(19)4-10(5-12(13)20)22-15-23-14(21)24-25-15/h4-5H,6-9H2,1-3H3,(H4,21,22,23,24,25).

What are the key properties of tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 90391404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).