tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C30H32N6O2 — CID 167037439

About tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 167037439) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 167037439
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: CCc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2ccccc12
• InChI: InChI=1S/C30H32N6O2/c1-5-19-10-11-24-22(15-32-34-24)25(19)26-20-8-6-7-9-23(20)33-27(21(26)14-31)35-13-12-30(16-35)17-36(18-30)28(37)38-29(2,3)4/h6-11,15H,5,12-13,16-18H2,1-4H3,(H,32,34)
• InChIKey: RDSXXSRTEQITGG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 167037439) is tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CCc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2ccccc12.

What is the InChIKey of tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is RDSXXSRTEQITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-5-19-10-11-24-22(15-32-34-24)25(19)26-20-8-6-7-9-23(20)33-27(21(26)14-31)35-13-12-30(16-35)17-36(18-30)28(37)38-29(2,3)4/h6-11,15H,5,12-13,16-18H2,1-4H3,(H,32,34).

What are the key properties of tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 508.63 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 167037439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).