2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid

C44H45ClF3N5O6 — CID 146297192

IUPAC2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5CCC4(C(=O)O)CC5)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C44H45ClF3N5O6/c1-57-38-26(21-52-23-42(24-52)16-15-36(54)51-42)9-11-34(49-38)32-8-4-7-31(37(32)45)28-5-3-6-30-29(28)10-12-35(30)59-40-33(44(46,47)48)19-27(39(50-40)58-2)22-53-20-25-13-17-43(53,18-14-25)41(55)56/h3-9,11,19,25,35H,10,12-18,20-24H2,1-2H3,(H,51,54)(H,55,56)/t25?,35-,43?/m0/s1
InChIKeyNVOYMBWXRFBBLA-LZSACMFESA-N
MW832.32 g/mol
LogP7.86
Rot. Bonds11

About 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 146297192) has the molecular formula C44H45ClF3N5O6 and a molecular weight of 832.32 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID146297192
Molecular FormulaC44H45ClF3N5O6
Molecular Weight832.32 g/mol
Exact Mass831.30
IUPAC Name2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5CCC4(C(=O)O)CC5)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C44H45ClF3N5O6/c1-57-38-26(21-52-23-42(24-52)16-15-36(54)51-42)9-11-34(49-38)32-8-4-7-31(37(32)45)28-5-3-6-30-29(28)10-12-35(30)59-40-33(44(46,47)48)19-27(39(50-40)58-2)22-53-20-25-13-17-43(53,18-14-25)41(55)56/h3-9,11,19,25,35H,10,12-18,20-24H2,1-2H3,(H,51,54)(H,55,56)/t25?,35-,43?/m0/s1
InChIKeyNVOYMBWXRFBBLA-LZSACMFESA-N
XLogP7.86
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.32
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

US10774071, Example B-62
CID 146297137
US10774071, Example B-120
CID 146297150
US10774071, Example B-141
CID 146297154
US10774071, Example B-168
CID 146297170
US10774071, Example B-206
CID 146297177
US10774071, Example B-208
CID 146297181
US10774071, Example B-210
CID 146297183
US10774071, Example B-214
CID 146297184
US10774071, Example B-220
CID 146297185
US10774071, Example B-216
CID 146297188
US10774071, Example B-230
CID 146297198
US10774071, Example B-232
CID 146297206

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid (CID 146297192) is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5CCC4(C(=O)O)CC5)cc3C(F)(F)F)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is NVOYMBWXRFBBLA-LZSACMFESA-N. The full InChI is InChI=1S/C44H45ClF3N5O6/c1-57-38-26(21-52-23-42(24-52)16-15-36(54)51-42)9-11-34(49-38)32-8-4-7-31(37(32)45)28-5-3-6-30-29(28)10-12-35(30)59-40-33(44(46,47)48)19-27(39(50-40)58-2)22-53-20-25-13-17-43(53,18-14-25)41(55)56/h3-9,11,19,25,35H,10,12-18,20-24H2,1-2H3,(H,51,54)(H,55,56)/t25?,35-,43?/m0/s1.
What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid?
2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 832.32 g/mol, XLogP of 7.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 146297192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).