2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid

C61H68F3N8O7+ — CID 146223183

IUPAC2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid
SMILESO=C(CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1)NCCCCCCNC(=O)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1
InChIInChI=1S/C61H67F3N8O7/c62-61(63,64)53-50(33-67-68-59(53)75)72-34-40-15-17-43(29-41(40)35-72)78-42-19-27-69(28-20-42)36-51(73)65-21-5-1-2-6-22-66-58(74)39-16-18-44(60(76)77)47(32-39)52-48-30-37-11-3-7-23-70-25-9-13-45(54(37)70)56(48)79-57-46-14-10-26-71-24-8-4-12-38(55(46)71)31-49(52)57/h15-18,29-33,42H,1-14,19-28,34-36H2,(H3-,65,66,68,73,74,75,76,77)/p+1
InChIKeyJLHFXSRNGYQIAC-UHFFFAOYSA-O
MW1082.26 g/mol
LogP7.17
Rot. Bonds15

About 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid

2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid (PubChem CID 146223183) has the molecular formula C61H68F3N8O7+ and a molecular weight of 1082.26 g/mol. Its IUPAC name is 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid
PubChem CID146223183
Molecular FormulaC61H68F3N8O7+
Molecular Weight1082.26 g/mol
Exact Mass1081.52
IUPAC Name2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid
SMILESO=C(CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1)NCCCCCCNC(=O)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1
InChIInChI=1S/C61H67F3N8O7/c62-61(63,64)53-50(33-67-68-59(53)75)72-34-40-15-17-43(29-41(40)35-72)78-42-19-27-69(28-20-42)36-51(73)65-21-5-1-2-6-22-66-58(74)39-16-18-44(60(76)77)47(32-39)52-48-30-37-11-3-7-23-70-25-9-13-45(54(37)70)56(48)79-57-46-14-10-26-71-24-8-4-12-38(55(46)71)31-49(52)57/h15-18,29-33,42H,1-14,19-28,34-36H2,(H3-,65,66,68,73,74,75,76,77)/p+1
InChIKeyJLHFXSRNGYQIAC-UHFFFAOYSA-O
XLogP7.17
TPSA172.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.26
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid?
The IUPAC name of 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid (CID 146223183) is 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid is O=C(CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1)NCCCCCCNC(=O)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1.
What is the InChIKey of 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid?
The InChIKey is JLHFXSRNGYQIAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H67F3N8O7/c62-61(63,64)53-50(33-67-68-59(53)75)72-34-40-15-17-43(29-41(40)35-72)78-42-19-27-69(28-20-42)36-51(73)65-21-5-1-2-6-22-66-58(74)39-16-18-44(60(76)77)47(32-39)52-48-30-37-11-3-7-23-70-25-9-13-45(54(37)70)56(48)79-57-46-14-10-26-71-24-8-4-12-38(55(46)71)31-49(52)57/h15-18,29-33,42H,1-14,19-28,34-36H2,(H3-,65,66,68,73,74,75,76,77)/p+1.
What are the key properties of 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid?
2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid has a molecular weight of 1082.26 g/mol, XLogP of 7.17, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)-4-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]benzoic acid is sourced from PubChem (CID 146223183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).