[(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

C47H49ClF3N5O10 — CID 87138674

IUPAC[(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
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3C[C@@H]4[C@H]5O[C@H]5[C@H](C3)[N+]4(C)C)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C45H48ClN5O8.C2HF3O2/c1-51(2)35-20-28(21-36(51)44-43(35)59-44)58-45(56)49-33-18-25(12-13-29(33)26-9-5-4-6-10-26)8-7-11-40(54)48-34-22-39(57-3)27(19-32(34)46)23-47-24-38(53)30-14-16-37(52)42-31(30)15-17-41(55)50-42;3-2(4,5)1(6)7/h4-6,9-10,12-19,22,28,35-36,38,43-44,47,53H,7-8,11,20-21,23-24H2,1-3H3,(H3-,48,49,50,52,54,55,56);(H,6,7)/t28?,35-,36+,38-,43-,44+;/m0./s1
InChIKeyOCDRIKWXUTYPAX-FJQQZIAWSA-N
MW936.38 g/mol
LogP5.95
Rot. Bonds14

About [(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

[(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 (PubChem CID 87138674) has the molecular formula C47H49ClF3N5O10 and a molecular weight of 936.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87138674
Molecular FormulaC47H49ClF3N5O10
Molecular Weight936.38 g/mol
Exact Mass935.31
IUPAC Name[(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
SMILESCOc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3C[C@@H]4[C@H]5O[C@H]5[C@H](C3)[N+]4(C)C)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C45H48ClN5O8.C2HF3O2/c1-51(2)35-20-28(21-36(51)44-43(35)59-44)58-45(56)49-33-18-25(12-13-29(33)26-9-5-4-6-10-26)8-7-11-40(54)48-34-22-39(57-3)27(19-32(34)46)23-47-24-38(53)30-14-16-37(52)42-31(30)15-17-41(55)50-42;3-2(4,5)1(6)7/h4-6,9-10,12-19,22,28,35-36,38,43-44,47,53H,7-8,11,20-21,23-24H2,1-3H3,(H3-,48,49,50,52,54,55,56);(H,6,7)/t28?,35-,36+,38-,43-,44+;/m0./s1
InChIKeyOCDRIKWXUTYPAX-FJQQZIAWSA-N
XLogP5.95
TPSA214.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.38
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
CID 87069682
[5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
CID 123656374
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066355
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66762022
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66760680
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
CID 66597159
(1,1-diethylpiperidin-1-ium-4-yl) N-[5-[3-[2,5-difluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
CID 66597760
(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
[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-[[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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3C[C@@H]4[C@H]5O[C@H]5[C@H](C3)[N+]4(C)C)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is OCDRIKWXUTYPAX-FJQQZIAWSA-N. The full InChI is InChI=1S/C45H48ClN5O8.C2HF3O2/c1-51(2)35-20-28(21-36(51)44-43(35)59-44)58-45(56)49-33-18-25(12-13-29(33)26-9-5-4-6-10-26)8-7-11-40(54)48-34-22-39(57-3)27(19-32(34)46)23-47-24-38(53)30-14-16-37(52)42-31(30)15-17-41(55)50-42;3-2(4,5)1(6)7/h4-6,9-10,12-19,22,28,35-36,38,43-44,47,53H,7-8,11,20-21,23-24H2,1-3H3,(H3-,48,49,50,52,54,55,56);(H,6,7)/t28?,35-,36+,38-,43-,44+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 936.38 g/mol, XLogP of 5.95, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87138674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).