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

C62H68F3N7O7 — CID 157160819

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-[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
SMILESO=C(CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1)NCCCCCCCC(=O)c1ccc(C(=O)[O-])c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1
InChIInChI=1S/C62H68F3N7O7/c63-62(64,65)55-51(34-67-68-60(55)75)72-35-41-17-19-44(30-42(41)36-72)78-43-21-28-69(29-22-43)37-53(74)66-23-7-3-1-2-4-16-52(73)38-18-20-45(61(76)77)48(31-38)54-49-32-39-12-5-8-24-70-26-10-14-46(56(39)70)58(49)79-59-47-15-11-27-71-25-9-6-13-40(57(47)71)33-50(54)59/h17-20,30-34,43H,1-16,21-29,35-37H2,(H2-,66,68,74,75,76,77)
InChIKeyIPHDEOLSOVQKEV-UHFFFAOYSA-N
MW1080.26 g/mol
LogP7.07
Rot. Bonds16

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-[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

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 (PubChem CID 157160819) has the molecular formula C62H68F3N7O7 and a molecular weight of 1080.26 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-[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.

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-[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
PubChem CID157160819
Molecular FormulaC62H68F3N7O7
Molecular Weight1080.26 g/mol
Exact Mass1079.51
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-[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
SMILESO=C(CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1)NCCCCCCCC(=O)c1ccc(C(=O)[O-])c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCCC2)CCC[N+]=5CCCC4)c1
InChIInChI=1S/C62H68F3N7O7/c63-62(64,65)55-51(34-67-68-60(55)75)72-35-41-17-19-44(30-42(41)36-72)78-43-21-28-69(29-22-43)37-53(74)66-23-7-3-1-2-4-16-52(73)38-18-20-45(61(76)77)48(31-38)54-49-32-39-12-5-8-24-70-26-10-14-46(56(39)70)58(49)79-59-47-15-11-27-71-25-9-6-13-40(57(47)71)33-50(54)59/h17-20,30-34,43H,1-16,21-29,35-37H2,(H2-,66,68,74,75,76,77)
InChIKeyIPHDEOLSOVQKEV-UHFFFAOYSA-N
XLogP7.07
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.26
LogP ≤ 57.07
H-Bond Donors ≤ 52
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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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?
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-[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) 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-[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.
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-[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?
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-[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 is O=C(CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1)NCCCCCCCC(=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-[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?
The InChIKey is IPHDEOLSOVQKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68F3N7O7/c63-62(64,65)55-51(34-67-68-60(55)75)72-35-41-17-19-44(30-42(41)36-72)78-43-21-28-69(29-22-43)37-53(74)66-23-7-3-1-2-4-16-52(73)38-18-20-45(61(76)77)48(31-38)54-49-32-39-12-5-8-24-70-26-10-14-46(56(39)70)58(49)79-59-47-15-11-27-71-25-9-6-13-40(57(47)71)33-50(54)59/h17-20,30-34,43H,1-16,21-29,35-37H2,(H2-,66,68,74,75,76,77).
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-[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?
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 has a molecular weight of 1080.26 g/mol, XLogP of 7.07, 16 rotatable bonds, 2 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-[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 is sourced from PubChem (CID 157160819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).