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]benzoate

C61H67F3N8O7 — CID 146223182

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]benzoate
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)
InChIKeyJLHFXSRNGYQIAC-UHFFFAOYSA-N
MW1081.25 g/mol
LogP5.84
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]benzoate

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]benzoate (PubChem CID 146223182) has the molecular formula C61H67F3N8O7 and a molecular weight of 1081.25 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]benzoate.

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]benzoate
PubChem CID146223182
Molecular FormulaC61H67F3N8O7
Molecular Weight1081.25 g/mol
Exact Mass1080.51
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]benzoate
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)
InChIKeyJLHFXSRNGYQIAC-UHFFFAOYSA-N
XLogP5.84
TPSA175.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.25
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]benzoate with MolForge

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Related Compounds

[7-butyl-10-[2-carboxylato-5-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]phenyl]-5-propyl-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-6-ylidene]nickel
CID 153358301
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-[8-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]octanoyl]benzoate
CID 157160819
4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-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)benzoate
CID 164806333
9-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]propoxy]butyl]-8,8-dimethyl-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-2-one
CID 169698064
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
[7-butyl-10-[2-carboxy-5-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]phenyl]-5-propyl-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-6-ylidene]nickel
CID 153358302
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-[8-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]octanoyl]benzoic acid
CID 157160820
4-[6-[[2-[4-[[2-[(Z)-3-carbamoyl-4,4,4-trifluoro-1-iminobut-2-en-2-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexylcarbamoyl]-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)benzoic acid
CID 164806334

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]benzoate?
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]benzoate (CID 146223182) 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]benzoate.
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]benzoate?
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]benzoate 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]benzoate?
The InChIKey is JLHFXSRNGYQIAC-UHFFFAOYSA-N. 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).
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]benzoate?
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]benzoate has a molecular weight of 1081.25 g/mol, XLogP of 5.84, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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]benzoate is sourced from PubChem (CID 146223182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).