6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate

C61H84F3N10O13S+ — CID 169179405

IUPAC6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(SC)cc(C[N+]4(Cc5ccc(OC6CC(O)CC(C=O)O6)c(C=O)c5)CCC[C@H](C)C4)cc3C2=O)n1.CNCCCCCCCN1C(=O)C=CC1=O.CO.COC(=O)C(F)(F)F.NC=O
InChIInChI=1S/C44H54N7O7S.C12H20N2O2.C3H3F3O2.CH3NO.CH4O/c1-5-45-39-14-32(44(25-56-26-44)18-41-48-46-27-49(41)3)15-40(47-39)50-19-36-35(43(50)55)12-30(13-38(36)59-4)22-51(10-6-7-28(2)20-51)21-29-8-9-37(31(11-29)23-52)58-42-17-33(54)16-34(24-53)57-42;1-13-9-5-3-2-4-6-10-14-11(15)7-8-12(14)16;1-8-2(7)3(4,5)6;2-1-3;1-2/h8-9,11-15,23-24,27-28,33-34,42,54H,5-7,10,16-22,25-26H2,1-4H3,(H,45,47);7-8,13H,2-6,9-10H2,1H3;1H3;1H,(H2,2,3);2H,1H3/q+1;;;;/t28-,33?,34?,42?,51?;;;;/m0..../s1
InChIKeyFJNPKDCTKARRFB-UVDQPJNWSA-N
MW1254.46 g/mol
LogP5.75
Rot. Bonds23

About 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate

6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate (PubChem CID 169179405) has the molecular formula C61H84F3N10O13S+ and a molecular weight of 1254.46 g/mol. Its IUPAC name is 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate
PubChem CID169179405
Molecular FormulaC61H84F3N10O13S+
Molecular Weight1254.46 g/mol
Exact Mass1253.59
IUPAC Name6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate
SMILESCCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(SC)cc(C[N+]4(Cc5ccc(OC6CC(O)CC(C=O)O6)c(C=O)c5)CCC[C@H](C)C4)cc3C2=O)n1.CNCCCCCCCN1C(=O)C=CC1=O.CO.COC(=O)C(F)(F)F.NC=O
InChIInChI=1S/C44H54N7O7S.C12H20N2O2.C3H3F3O2.CH3NO.CH4O/c1-5-45-39-14-32(44(25-56-26-44)18-41-48-46-27-49(41)3)15-40(47-39)50-19-36-35(43(50)55)12-30(13-38(36)59-4)22-51(10-6-7-28(2)20-51)21-29-8-9-37(31(11-29)23-52)58-42-17-33(54)16-34(24-53)57-42;1-13-9-5-3-2-4-6-10-14-11(15)7-8-12(14)16;1-8-2(7)3(4,5)6;2-1-3;1-2/h8-9,11-15,23-24,27-28,33-34,42,54H,5-7,10,16-22,25-26H2,1-4H3,(H,45,47);7-8,13H,2-6,9-10H2,1H3;1H3;1H,(H2,2,3);2H,1H3/q+1;;;;/t28-,33?,34?,42?,51?;;;;/m0..../s1
InChIKeyFJNPKDCTKARRFB-UVDQPJNWSA-N
XLogP5.75
TPSA297.03 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.46
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate (CID 169179405) is 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate is CCNc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(SC)cc(C[N+]4(Cc5ccc(OC6CC(O)CC(C=O)O6)c(C=O)c5)CCC[C@H](C)C4)cc3C2=O)n1.CNCCCCCCCN1C(=O)C=CC1=O.CO.COC(=O)C(F)(F)F.NC=O.
What is the InChIKey of 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate?
The InChIKey is FJNPKDCTKARRFB-UVDQPJNWSA-N. The full InChI is InChI=1S/C44H54N7O7S.C12H20N2O2.C3H3F3O2.CH3NO.CH4O/c1-5-45-39-14-32(44(25-56-26-44)18-41-48-46-27-49(41)3)15-40(47-39)50-19-36-35(43(50)55)12-30(13-38(36)59-4)22-51(10-6-7-28(2)20-51)21-29-8-9-37(31(11-29)23-52)58-42-17-33(54)16-34(24-53)57-42;1-13-9-5-3-2-4-6-10-14-11(15)7-8-12(14)16;1-8-2(7)3(4,5)6;2-1-3;1-2/h8-9,11-15,23-24,27-28,33-34,42,54H,5-7,10,16-22,25-26H2,1-4H3,(H,45,47);7-8,13H,2-6,9-10H2,1H3;1H3;1H,(H2,2,3);2H,1H3/q+1;;;;/t28-,33?,34?,42?,51?;;;;/m0..../s1.
What are the key properties of 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate?
6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate has a molecular weight of 1254.46 g/mol, XLogP of 5.75, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3S)-1-[[2-[6-(ethylamino)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-7-methylsulfanyl-3-oxo-1H-isoindol-5-yl]methyl]-3-methylpiperidin-1-ium-1-yl]methyl]-2-formylphenoxy]-4-hydroxyoxane-2-carbaldehyde;formamide;methanol;1-[7-(methylamino)heptyl]pyrrole-2,5-dione;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 169179405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).