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

C47H52N4O8 — CID 71257023

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

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71257023) has the molecular formula C47H52N4O8 and a molecular weight of 800.95 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 71257023
• Molecular Formula: C47H52N4O8
• Molecular Weight: 800.95 g/mol
• Exact Mass: 800.38
• IUPAC Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(=O)OCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C47H52N4O8/c52-39-17-15-37(38-16-18-42(54)49-44(38)39)40(53)28-48-23-4-5-26-57-45(55)47(21-22-47)35-13-11-31(12-14-35)30-58-36-10-6-9-34(27-36)43(33-7-2-1-3-8-33)50-46(56)59-41-29-51-24-19-32(41)20-25-51/h1-3,6-18,27,32,40-41,43,48,52-53H,4-5,19-26,28-30H2,(H,49,54)(H,50,56)
• InChIKey: PCWMQCYUGZUEIJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 162.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate (CID 71257023) is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(=O)OCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2)c1)OC1CN2CCC1CC2.

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

The InChIKey is PCWMQCYUGZUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O8/c52-39-17-15-37(38-16-18-42(54)49-44(38)39)40(53)28-48-23-4-5-26-57-45(55)47(21-22-47)35-13-11-31(12-14-35)30-58-36-10-6-9-34(27-36)43(33-7-2-1-3-8-33)50-46(56)59-41-29-51-24-19-32(41)20-25-51/h1-3,6-18,27,32,40-41,43,48,52-53H,4-5,19-26,28-30H2,(H,49,54)(H,50,56).

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

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 800.95 g/mol, XLogP of 6.40, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71257023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).