2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid

C44H53ClN4O7 — CID 146401673

IUPAC2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)CCCc2cccc(C3(C(=O)O)CCCCC3CC34CCN(CC3)CC4)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C44H53ClN4O7/c1-56-38-24-35(34(45)23-29(38)26-46-27-37(51)32-11-13-36(50)41-33(32)12-14-40(53)48-41)47-39(52)10-5-7-28-6-4-9-30(22-28)44(42(54)55)15-3-2-8-31(44)25-43-16-19-49(20-17-43)21-18-43/h4,6,9,11-14,22-24,31,37,46,50-51H,2-3,5,7-8,10,15-21,25-27H2,1H3,(H,47,52)(H,48,53)(H,54,55)/t31?,37-,44?/m0/s1
InChIKeyDJACNQXNKJNCCV-KASPHCAKSA-N
MW785.38 g/mol
LogP7.07
Rot. Bonds15

About 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid

2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 146401673) has the molecular formula C44H53ClN4O7 and a molecular weight of 785.38 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID146401673
Molecular FormulaC44H53ClN4O7
Molecular Weight785.38 g/mol
Exact Mass784.36
IUPAC Name2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(NC(=O)CCCc2cccc(C3(C(=O)O)CCCCC3CC34CCN(CC3)CC4)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C44H53ClN4O7/c1-56-38-24-35(34(45)23-29(38)26-46-27-37(51)32-11-13-36(50)41-33(32)12-14-40(53)48-41)47-39(52)10-5-7-28-6-4-9-30(22-28)44(42(54)55)15-3-2-8-31(44)25-43-16-19-49(20-17-43)21-18-43/h4,6,9,11-14,22-24,31,37,46,50-51H,2-3,5,7-8,10,15-21,25-27H2,1H3,(H,47,52)(H,48,53)(H,54,55)/t31?,37-,44?/m0/s1
InChIKeyDJACNQXNKJNCCV-KASPHCAKSA-N
XLogP7.07
TPSA164.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.38
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-yl)-1-[3-[3-[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylic acid
CID 146401665
(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240220
1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]amino]butyl]phenyl]cyclohexane-1-carboxylic acid
CID 146401716
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
CID 146401679
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138610
[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
CID 90239898
1-[3-[4-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]butyl]phenyl]cyclohexane-1-carboxylic acid
CID 146401729
(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513137
N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide
CID 122698470
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(4-phenylthiophen-3-yl)carbamate
CID 130196472
[1-[3-[[5-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90909282
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
CID 87138674

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid (CID 146401673) is 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid is COc1cc(NC(=O)CCCc2cccc(C3(C(=O)O)CCCCC3CC34CCN(CC3)CC4)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is DJACNQXNKJNCCV-KASPHCAKSA-N. The full InChI is InChI=1S/C44H53ClN4O7/c1-56-38-24-35(34(45)23-29(38)26-46-27-37(51)32-11-13-36(50)41-33(32)12-14-40(53)48-41)47-39(52)10-5-7-28-6-4-9-30(22-28)44(42(54)55)15-3-2-8-31(44)25-43-16-19-49(20-17-43)21-18-43/h4,6,9,11-14,22-24,31,37,46,50-51H,2-3,5,7-8,10,15-21,25-27H2,1H3,(H,47,52)(H,48,53)(H,54,55)/t31?,37-,44?/m0/s1.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid?
2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 785.38 g/mol, XLogP of 7.07, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146401673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).