[2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate

C39H41F6N5O7S — CID 87342935

About [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate

[2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate (PubChem CID 87342935) has the molecular formula C39H41F6N5O7S and a molecular weight of 837.84 g/mol. Its IUPAC name is [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87342935
• Molecular Formula: C39H41F6N5O7S
• Molecular Weight: 837.84 g/mol
• Exact Mass: 837.26
• IUPAC Name: [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)ccc56)c4)CC3)C2)n1
• InChI: InChI=1S/C39H41F6N5O7S/c1-23(2)28-21-58-33(47-28)34(52)50-16-17-55-37(22-50)11-14-49(15-12-37)20-25-5-3-4-24(18-25)10-13-46-19-30(57-36(54)39(43,44)45)26-6-8-29(56-35(53)38(40,41)42)32-27(26)7-9-31(51)48-32/h3-9,18,21,23,30,46H,10-17,19-20,22H2,1-2H3,(H,48,51)/t30-/m0/s1
• InChIKey: CMUQHJZFPIVCAP-PMERELPUSA-N
• XLogP: 6.06
• TPSA: 143.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.84
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate (CID 87342935) is [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate is CC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)ccc56)c4)CC3)C2)n1.

What is the InChIKey of [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

The InChIKey is CMUQHJZFPIVCAP-PMERELPUSA-N. The full InChI is InChI=1S/C39H41F6N5O7S/c1-23(2)28-21-58-33(47-28)34(52)50-16-17-55-37(22-50)11-14-49(15-12-37)20-25-5-3-4-24(18-25)10-13-46-19-30(57-36(54)39(43,44)45)26-6-8-29(56-35(53)38(40,41)42)32-27(26)7-9-31(51)48-32/h3-9,18,21,23,30,46H,10-17,19-20,22H2,1-2H3,(H,48,51)/t30-/m0/s1.

What are the key properties of [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate?

[2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate has a molecular weight of 837.84 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-5-[(1R)-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-1H-quinolin-8-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87342935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).