tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C25H30ClN5O2 — CID 167037520

About tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 167037520) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 167037520
• Molecular Formula: C25H30ClN5O2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.21
• IUPAC Name: tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2cc(-c3ccnn3C)ccc2c1Cl
• InChI: InChI=1S/C25H30ClN5O2/c1-16-21(26)18-7-6-17(20-8-10-27-29(20)5)12-19(18)28-22(16)30-11-9-25(13-30)14-31(15-25)23(32)33-24(2,3)4/h6-8,10,12H,9,11,13-15H2,1-5H3
• InChIKey: DBDKFAFIIJPIOY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 167037520) is tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2cc(-c3ccnn3C)ccc2c1Cl.

What is the InChIKey of tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is DBDKFAFIIJPIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-16-21(26)18-7-6-17(20-8-10-27-29(20)5)12-19(18)28-22(16)30-11-9-25(13-30)14-31(15-25)23(32)33-24(2,3)4/h6-8,10,12H,9,11,13-15H2,1-5H3.

What are the key properties of tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 468.00 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 167037520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).