N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine

C68H86F2N15O3+ — CID 164857100

IUPACN-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine
SMILESCCc1cc(C#CCN2CCC(F)(F)CC23CCC[C@H](Cn2cc(-c4ncc(C#CC(N(C)CC5CC5)n5nc(-c6ncc(C#CCN7CC(C)(C)C7)cc6CC)c[n+]5C[C@H]5CCCCO5)cc4CC)nn2)O3)cnc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C68H86F2N15O3/c1-7-53-33-51(36-71-63(53)59-43-82(77-74-59)40-56-19-10-12-31-86-56)18-16-29-81-30-27-67(69,70)46-68(81)26-14-21-58(88-68)41-83-44-60(75-78-83)64-54(8-2)35-52(38-72-64)24-25-62(79(6)39-49-22-23-49)85-76-61(45-84(85)42-57-20-11-13-32-87-57)65-55(9-3)34-50(37-73-65)17-15-28-80-47-66(4,5)48-80/h33-38,43-45,49,56-58,62H,7-14,19-23,26-32,39-42,46-48H2,1-6H3/q+1/t56-,57-,58-,62?,68?/m1/s1
InChIKeyLIOSIMHXKRCJPJ-RHOVFZDJSA-N
MW1199.53 g/mol
LogP9.00
Rot. Bonds18

About N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine

N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine (PubChem CID 164857100) has the molecular formula C68H86F2N15O3+ and a molecular weight of 1199.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine
PubChem CID164857100
Molecular FormulaC68H86F2N15O3+
Molecular Weight1199.53 g/mol
Exact Mass1198.70
IUPAC NameN-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine
SMILESCCc1cc(C#CCN2CCC(F)(F)CC23CCC[C@H](Cn2cc(-c4ncc(C#CC(N(C)CC5CC5)n5nc(-c6ncc(C#CCN7CC(C)(C)C7)cc6CC)c[n+]5C[C@H]5CCCCO5)cc4CC)nn2)O3)cnc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C68H86F2N15O3/c1-7-53-33-51(36-71-63(53)59-43-82(77-74-59)40-56-19-10-12-31-86-56)18-16-29-81-30-27-67(69,70)46-68(81)26-14-21-58(88-68)41-83-44-60(75-78-83)64-54(8-2)35-52(38-72-64)24-25-62(79(6)39-49-22-23-49)85-76-61(45-84(85)42-57-20-11-13-32-87-57)65-55(9-3)34-50(37-73-65)17-15-28-80-47-66(4,5)48-80/h33-38,43-45,49,56-58,62H,7-14,19-23,26-32,39-42,46-48H2,1-6H3/q+1/t56-,57-,58-,62?,68?/m1/s1
InChIKeyLIOSIMHXKRCJPJ-RHOVFZDJSA-N
XLogP9.00
TPSA159.20 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.53
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine (CID 164857100) is N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine is CCc1cc(C#CCN2CCC(F)(F)CC23CCC[C@H](Cn2cc(-c4ncc(C#CC(N(C)CC5CC5)n5nc(-c6ncc(C#CCN7CC(C)(C)C7)cc6CC)c[n+]5C[C@H]5CCCCO5)cc4CC)nn2)O3)cnc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine?
The InChIKey is LIOSIMHXKRCJPJ-RHOVFZDJSA-N. The full InChI is InChI=1S/C68H86F2N15O3/c1-7-53-33-51(36-71-63(53)59-43-82(77-74-59)40-56-19-10-12-31-86-56)18-16-29-81-30-27-67(69,70)46-68(81)26-14-21-58(88-68)41-83-44-60(75-78-83)64-54(8-2)35-52(38-72-64)24-25-62(79(6)39-49-22-23-49)85-76-61(45-84(85)42-57-20-11-13-32-87-57)65-55(9-3)34-50(37-73-65)17-15-28-80-47-66(4,5)48-80/h33-38,43-45,49,56-58,62H,7-14,19-23,26-32,39-42,46-48H2,1-6H3/q+1/t56-,57-,58-,62?,68?/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine?
N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine has a molecular weight of 1199.53 g/mol, XLogP of 9.00, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[4-[5-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]-3-ethyl-2-pyridinyl]-1-[[(2R)-oxan-2-yl]methyl]triazol-1-ium-2-yl]-3-[5-ethyl-6-[1-[[(2R)-7-[3-[5-ethyl-6-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]prop-2-ynyl]-10,10-difluoro-1-oxa-7-azaspiro[5.5]undecan-2-yl]methyl]triazol-4-yl]-3-pyridinyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 164857100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).