[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

C61H67F3N7NiO7-3 — CID 153358301

IUPAC[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
SMILES[CH2-]CCCc1cc2c(-c3cc(C(=O)NCCCCCCNC(=O)CN4CCC(Oc5ccc6c(c5)CN(c5cn[nH]c(=O)c5C(F)(F)F)C6)CC4)ccc3C(=O)[O-])c3cc4c5c(c3oc-2c(CC[CH2-])c1=[Ni])CCCN5CCCC4
InChIInChI=1S/C61H68F3N7O7.Ni/c1-3-5-14-38-29-40(13-4-2)56-49(30-38)53(50-32-39-15-8-11-25-70-26-12-16-47(55(39)70)57(50)78-56)48-33-41(18-20-46(48)60(75)76)58(73)66-24-10-7-6-9-23-65-52(72)37-69-27-21-44(22-28-69)77-45-19-17-42-35-71(36-43(42)31-45)51-34-67-68-59(74)54(51)61(62,63)64;/h17-20,30-34,44H,1-16,21-28,35-37H2,(H,65,72)(H,66,73)(H,68,74)(H,75,76);/q-2;/p-1
InChIKeyVDRAMTDTHSVKAK-UHFFFAOYSA-M
MW1125.94 g/mol
LogP9.23
Rot. Bonds20

About [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

[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 (PubChem CID 153358301) has the molecular formula C61H67F3N7NiO7-3 and a molecular weight of 1125.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153358301
Molecular FormulaC61H67F3N7NiO7-3
Molecular Weight1125.94 g/mol
Exact Mass1124.44
IUPAC Name[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
SMILES[CH2-]CCCc1cc2c(-c3cc(C(=O)NCCCCCCNC(=O)CN4CCC(Oc5ccc6c(c5)CN(c5cn[nH]c(=O)c5C(F)(F)F)C6)CC4)ccc3C(=O)[O-])c3cc4c5c(c3oc-2c(CC[CH2-])c1=[Ni])CCCN5CCCC4
InChIInChI=1S/C61H68F3N7O7.Ni/c1-3-5-14-38-29-40(13-4-2)56-49(30-38)53(50-32-39-15-8-11-25-70-26-12-16-47(55(39)70)57(50)78-56)48-33-41(18-20-46(48)60(75)76)58(73)66-24-10-7-6-9-23-65-52(72)37-69-27-21-44(22-28-69)77-45-19-17-42-35-71(36-43(42)31-45)51-34-67-68-59(74)54(51)61(62,63)64;/h17-20,30-34,44H,1-16,21-28,35-37H2,(H,65,72)(H,66,73)(H,68,74)(H,75,76);/q-2;/p-1
InChIKeyVDRAMTDTHSVKAK-UHFFFAOYSA-M
XLogP9.23
TPSA176.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.94
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [CH2-]CCCc1cc2c(-c3cc(C(=O)NCCCCCCNC(=O)CN4CCC(Oc5ccc6c(c5)CN(c5cn[nH]c(=O)c5C(F)(F)F)C6)CC4)ccc3C(=O)[O-])c3cc4c5c(c3oc-2c(CC[CH2-])c1=[Ni])CCCN5CCCC4.
What is the InChIKey of [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?
The InChIKey is VDRAMTDTHSVKAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H68F3N7O7.Ni/c1-3-5-14-38-29-40(13-4-2)56-49(30-38)53(50-32-39-15-8-11-25-70-26-12-16-47(55(39)70)57(50)78-56)48-33-41(18-20-46(48)60(75)76)58(73)66-24-10-7-6-9-23-65-52(72)37-69-27-21-44(22-28-69)77-45-19-17-42-35-71(36-43(42)31-45)51-34-67-68-59(74)54(51)61(62,63)64;/h17-20,30-34,44H,1-16,21-28,35-37H2,(H,65,72)(H,66,73)(H,68,74)(H,75,76);/q-2;/p-1.
What are the key properties of [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?
[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 has a molecular weight of 1125.94 g/mol, XLogP of 9.23, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153358301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).