tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate

C28H36BrClN4O4 — CID 171613473

About tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate

tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate (PubChem CID 171613473) has the molecular formula C28H36BrClN4O4 and a molecular weight of 607.98 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 171613473
• Molecular Formula: C28H36BrClN4O4
• Molecular Weight: 607.98 g/mol
• Exact Mass: 606.16
• IUPAC Name: tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2cnc(CCCc3c(Cl)cc4c(cnn4C4CCCCO4)c3Br)o2)C1
• InChI: InChI=1S/C28H36BrClN4O4/c1-28(2,3)38-27(35)33-12-7-8-18(17-33)23-16-31-24(37-23)10-6-9-19-21(30)14-22-20(26(19)29)15-32-34(22)25-11-4-5-13-36-25/h14-16,18,25H,4-13,17H2,1-3H3
• InChIKey: DCXNOYIPIVMJKN-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.98
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate (CID 171613473) is tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cnc(CCCc3c(Cl)cc4c(cnn4C4CCCCO4)c3Br)o2)C1.

What is the InChIKey of tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate?

The InChIKey is DCXNOYIPIVMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrClN4O4/c1-28(2,3)38-27(35)33-12-7-8-18(17-33)23-16-31-24(37-23)10-6-9-19-21(30)14-22-20(26(19)29)15-32-34(22)25-11-4-5-13-36-25/h14-16,18,25H,4-13,17H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate?

tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate has a molecular weight of 607.98 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171613473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).