4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate

C42H48N6O8 — CID 134346310

About 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate (PubChem CID 134346310) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate
• PubChem CID: 134346310
• Molecular Formula: C42H48N6O8
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.35
• IUPAC Name: 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate
• SMILES: Cn1nc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C42H48N6O8/c1-47-30(23-34(46-47)41(52)54-21-6-5-18-43-24-36(50)32-12-14-35(49)40-33(32)13-15-38(51)44-40)26-55-31-11-7-10-29(22-31)39(28-8-3-2-4-9-28)45-42(53)56-37-25-48-19-16-27(37)17-20-48/h2-4,7-15,22-23,27,36-37,39,43,49-50H,5-6,16-21,24-26H2,1H3,(H,44,51)(H,45,53)/t36-,37-,39?/m0/s1
• InChIKey: YWSIONULMMKTSJ-KFAUHABRSA-N
• XLogP: 4.72
• TPSA: 180.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate?

The IUPAC name of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate (CID 134346310) is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate.

What is the SMILES notation for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate?

The canonical SMILES for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate is Cn1nc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1COc1cccc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.

What is the InChIKey of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate?

The InChIKey is YWSIONULMMKTSJ-KFAUHABRSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-47-30(23-34(46-47)41(52)54-21-6-5-18-43-24-36(50)32-12-14-35(49)40-33(32)13-15-38(51)44-40)26-55-31-11-7-10-29(22-31)39(28-8-3-2-4-9-28)45-42(53)56-37-25-48-19-16-27(37)17-20-48/h2-4,7-15,22-23,27,36-37,39,43,49-50H,5-6,16-21,24-26H2,1H3,(H,44,51)(H,45,53)/t36-,37-,39?/m0/s1.

What are the key properties of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate?

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 764.88 g/mol, XLogP of 4.72, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 134346310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).