tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate

C29H36BrClN4O5 — CID 177330045

About tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate

tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate (PubChem CID 177330045) has the molecular formula C29H36BrClN4O5 and a molecular weight of 635.99 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate
• PubChem CID: 177330045
• Molecular Formula: C29H36BrClN4O5
• Molecular Weight: 635.99 g/mol
• Exact Mass: 634.16
• IUPAC Name: tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@]2(C[C@H](c3ncc(CCc4c(Cl)cc5c(cnn5C5CCCCO5)c4Br)o3)O2)C1
• InChI: InChI=1S/C29H36BrClN4O5/c1-28(2,3)40-27(36)34-11-6-10-29(17-34)14-23(39-29)26-32-15-18(38-26)8-9-19-21(31)13-22-20(25(19)30)16-33-35(22)24-7-4-5-12-37-24/h13,15-16,23-24H,4-12,14,17H2,1-3H3/t23-,24?,29+/m1/s1
• InChIKey: ZZLTYQQDFDEMTP-ANFCFGEPSA-N
• XLogP: 7.16
• TPSA: 91.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate (CID 177330045) is tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]2(C[C@H](c3ncc(CCc4c(Cl)cc5c(cnn5C5CCCCO5)c4Br)o3)O2)C1.

What is the InChIKey of tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate?

The InChIKey is ZZLTYQQDFDEMTP-ANFCFGEPSA-N. The full InChI is InChI=1S/C29H36BrClN4O5/c1-28(2,3)40-27(36)34-11-6-10-29(17-34)14-23(39-29)26-32-15-18(38-26)8-9-19-21(31)13-22-20(25(19)30)16-33-35(22)24-7-4-5-12-37-24/h13,15-16,23-24H,4-12,14,17H2,1-3H3/t23-,24?,29+/m1/s1.

What are the key properties of tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate?

tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate has a molecular weight of 635.99 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-[5-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3-oxazol-2-yl]-1-oxa-8-azaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 177330045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).