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

C42H46N4O9 — CID 90213810

IUPAC4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/t35-,37-,39-/m0/s1
InChIKeyUUUBKRWEOPRKFC-JDRLYAORSA-N
MW750.85 g/mol
LogP5.58
Rot. Bonds16

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

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 90213810) has the molecular formula C42H46N4O9 and a molecular weight of 750.85 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Name4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID90213810
Molecular FormulaC42H46N4O9
Molecular Weight750.85 g/mol
Exact Mass750.33
IUPAC Name4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/t35-,37-,39-/m0/s1
InChIKeyUUUBKRWEOPRKFC-JDRLYAORSA-N
XLogP5.58
TPSA175.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate (CID 90213810) is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-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-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is UUUBKRWEOPRKFC-JDRLYAORSA-N. The full InChI is InChI=1S/C42H46N4O9/c47-34-14-12-32(33-13-16-38(49)44-40(33)34)35(48)24-43-19-4-5-22-52-41(50)36-15-11-31(54-36)26-53-30-10-6-9-29(23-30)39(28-7-2-1-3-8-28)45-42(51)55-37-25-46-20-17-27(37)18-21-46/h1-3,6-16,23,27,35,37,39,43,47-48H,4-5,17-22,24-26H2,(H,44,49)(H,45,51)/t35-,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-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate?
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 750.85 g/mol, XLogP of 5.58, 16 rotatable bonds, 5 hydrogen bond donors, and 11 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-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 90213810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).