tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C31H36FN5O4 — CID 168977836

About tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 168977836) has the molecular formula C31H36FN5O4 and a molecular weight of 561.66 g/mol. Its IUPAC name is tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• PubChem CID: 168977836
• Molecular Formula: C31H36FN5O4
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.28
• IUPAC Name: tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• SMILES: COCOc1c(-c2ccc3cc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)cc(F)c3n2)cc2cn(C)nc2c1C
• InChI: InChI=1S/C31H36FN5O4/c1-19-26-21(16-35(5)34-26)14-23(28(19)40-18-39-6)25-8-7-20-13-22(15-24(32)27(20)33-25)36-11-12-37(31(17-36)9-10-31)29(38)41-30(2,3)4/h7-8,13-16H,9-12,17-18H2,1-6H3
• InChIKey: CQOOHYXAVRIZPB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The IUPAC name of tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 168977836) is tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

What is the SMILES notation for tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The canonical SMILES for tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is COCOc1c(-c2ccc3cc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)cc(F)c3n2)cc2cn(C)nc2c1C.

What is the InChIKey of tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The InChIKey is CQOOHYXAVRIZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O4/c1-19-26-21(16-35(5)34-26)14-23(28(19)40-18-39-6)25-8-7-20-13-22(15-24(32)27(20)33-25)36-11-12-37(31(17-36)9-10-31)29(38)41-30(2,3)4/h7-8,13-16H,9-12,17-18H2,1-6H3.

What are the key properties of tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 168977836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).