[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C45H51N5O6 — CID 123269961

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
SMILESCc1ccc2c([C@@H](O)CNCCCCNC(=O)c3ccc(COc4cccc(C(NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)ccc(O)c2n1
InChIInChI=1S/C45H51N5O6/c1-30-12-17-38-37(18-19-39(51)43(38)48-30)40(52)27-46-22-5-6-23-47-44(53)34-15-13-31(14-16-34)29-55-36-11-7-10-35(26-36)42(33-8-3-2-4-9-33)49-45(54)56-41-28-50-24-20-32(41)21-25-50/h2-4,7-19,26,32,40-42,46,51-52H,5-6,20-25,27-29H2,1H3,(H,47,53)(H,49,54)/t40-,41-,42?/m0/s1
InChIKeyMJRHXXKATWQONB-OTARGJJCSA-N
MW757.93 g/mol
LogP6.57
Rot. Bonds16

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 123269961) has the molecular formula C45H51N5O6 and a molecular weight of 757.93 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
PubChem CID123269961
Molecular FormulaC45H51N5O6
Molecular Weight757.93 g/mol
Exact Mass757.38
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
SMILESCc1ccc2c([C@@H](O)CNCCCCNC(=O)c3ccc(COc4cccc(C(NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)ccc(O)c2n1
InChIInChI=1S/C45H51N5O6/c1-30-12-17-38-37(18-19-39(51)43(38)48-30)40(52)27-46-22-5-6-23-47-44(53)34-15-13-31(14-16-34)29-55-36-11-7-10-35(26-36)42(33-8-3-2-4-9-33)49-45(54)56-41-28-50-24-20-32(41)21-25-50/h2-4,7-19,26,32,40-42,46,51-52H,5-6,20-25,27-29H2,1H3,(H,47,53)(H,49,54)/t40-,41-,42?/m0/s1
InChIKeyMJRHXXKATWQONB-OTARGJJCSA-N
XLogP6.57
TPSA145.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
4-{(E)-2-[({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10745254
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 71093373
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45259996
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45260041
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
CID 164620727
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
CID 164621790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[4-[3-[[4-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]phenyl]-phenylmethyl]carbamate
CID 164622948
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[(R)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 168279881
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 168280960
4-((E)-2-{[2'',4''-Dimethyl-3''-(2-methyl-quinolin-8-yloxymethyl)-biphenyl-2-ylmethyl]-carbamoyl}-vinyl)-N-methyl-benzamide
CID 9894265
4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 10626599

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 123269961) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is Cc1ccc2c([C@@H](O)CNCCCCNC(=O)c3ccc(COc4cccc(C(NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)ccc(O)c2n1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?
The InChIKey is MJRHXXKATWQONB-OTARGJJCSA-N. The full InChI is InChI=1S/C45H51N5O6/c1-30-12-17-38-37(18-19-39(51)43(38)48-30)40(52)27-46-22-5-6-23-47-44(53)34-15-13-31(14-16-34)29-55-36-11-7-10-35(26-36)42(33-8-3-2-4-9-33)49-45(54)56-41-28-50-24-20-32(41)21-25-50/h2-4,7-19,26,32,40-42,46,51-52H,5-6,20-25,27-29H2,1H3,(H,47,53)(H,49,54)/t40-,41-,42?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 757.93 g/mol, XLogP of 6.57, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylquinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 123269961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).