tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C51H58ClF3N8O4 — CID 163201815

About tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 163201815) has the molecular formula C51H58ClF3N8O4 and a molecular weight of 939.52 g/mol. Its IUPAC name is tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 163201815
• Molecular Formula: C51H58ClF3N8O4
• Molecular Weight: 939.52 g/mol
• Exact Mass: 938.42
• IUPAC Name: tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ncnc3ccccc13)CC2.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C29H28ClF3N4O2.C22H30N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;1-21(2,3)28-20(27)26-14-10-22(11-15-26)8-12-25(13-9-22)19-17-6-4-5-7-18(17)23-16-24-19/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);4-7,16H,8-15H2,1-3H3
• InChIKey: WYQXRJMIUMZQLW-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 117.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.52
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 163201815) is tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1ncnc3ccccc13)CC2.CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is WYQXRJMIUMZQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2.C22H30N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;1-21(2,3)28-20(27)26-14-10-22(11-15-26)8-12-25(13-9-22)19-17-6-4-5-7-18(17)23-16-24-19/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);4-7,16H,8-15H2,1-3H3.

What are the key properties of tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 939.52 g/mol, XLogP of 11.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-quinazolin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate;6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 163201815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).