tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate

C28H38BrClN4O5 — CID 171613467

About tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate

tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate (PubChem CID 171613467) has the molecular formula C28H38BrClN4O5 and a molecular weight of 625.99 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate
• PubChem CID: 171613467
• Molecular Formula: C28H38BrClN4O5
• Molecular Weight: 625.99 g/mol
• Exact Mass: 624.17
• IUPAC Name: tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC2(CCC2NC(=O)OCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
• InChI: InChI=1S/C28H38BrClN4O5/c1-27(2,3)39-26(36)33-12-6-10-28(17-33)11-8-22(28)32-25(35)38-14-9-18-20(30)15-21-19(24(18)29)16-31-34(21)23-7-4-5-13-37-23/h15-16,22-23H,4-14,17H2,1-3H3,(H,32,35)
• InChIKey: XGSJUVPTVBFDNW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.99
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate (CID 171613467) is tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CCC2NC(=O)OCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1.

What is the InChIKey of tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate?

The InChIKey is XGSJUVPTVBFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrClN4O5/c1-27(2,3)39-26(36)33-12-6-10-28(17-33)11-8-22(28)32-25(35)38-14-9-18-20(30)15-21-19(24(18)29)16-31-34(21)23-7-4-5-13-37-23/h15-16,22-23H,4-14,17H2,1-3H3,(H,32,35).

What are the key properties of tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate?

tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate has a molecular weight of 625.99 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate is sourced from PubChem (CID 171613467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).