[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate

C38H46N4O6 — CID 71113309

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccc(OCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C38H46N4O6/c43-32-15-13-30(31-14-16-35(45)40-37(31)32)33(44)24-39-19-6-1-2-7-22-47-29-12-8-11-28(23-29)36(27-9-4-3-5-10-27)41-38(46)48-34-25-42-20-17-26(34)18-21-42/h3-5,8-16,23,26,33-34,36,39,43-44H,1-2,6-7,17-22,24-25H2,(H,40,45)(H,41,46)/t33-,34-,36?/m0/s1
InChIKeyDENKZAPZMPGKBS-AFLWYUAHSA-N
MW654.81 g/mol
LogP5.41
Rot. Bonds15

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 71113309) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate
PubChem CID71113309
Molecular FormulaC38H46N4O6
Molecular Weight654.81 g/mol
Exact Mass654.34
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cccc(OCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C38H46N4O6/c43-32-15-13-30(31-14-16-35(45)40-37(31)32)33(44)24-39-19-6-1-2-7-22-47-29-12-8-11-28(23-29)36(27-9-4-3-5-10-27)41-38(46)48-34-25-42-20-17-26(34)18-21-42/h3-5,8-16,23,26,33-34,36,39,43-44H,1-2,6-7,17-22,24-25H2,(H,40,45)(H,41,46)/t33-,34-,36?/m0/s1
InChIKeyDENKZAPZMPGKBS-AFLWYUAHSA-N
XLogP5.41
TPSA136.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate (CID 71113309) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate?
The InChIKey is DENKZAPZMPGKBS-AFLWYUAHSA-N. The full InChI is InChI=1S/C38H46N4O6/c43-32-15-13-30(31-14-16-35(45)40-37(31)32)33(44)24-39-19-6-1-2-7-22-47-29-12-8-11-28(23-29)36(27-9-4-3-5-10-27)41-38(46)48-34-25-42-20-17-26(34)18-21-42/h3-5,8-16,23,26,33-34,36,39,43-44H,1-2,6-7,17-22,24-25H2,(H,40,45)(H,41,46)/t33-,34-,36?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 654.81 g/mol, XLogP of 5.41, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 71113309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).