[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

C61H70F3N7NiO7 — CID 153358302

IUPAC[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
SMILESCCCCc1cc2c(-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(CCC)c1=[Ni])CCCN5CCCC4
InChIInChI=1S/C61H70F3N7O7.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,3-16,21-28,35-37H2,1-2H3,(H,65,72)(H,66,73)(H,68,74)(H,75,76);
InChIKeyOWRBNPDAUSIEOA-UHFFFAOYSA-N
MW1128.96 g/mol
LogP10.94
Rot. Bonds20

About [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

[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 (PubChem CID 153358302) has the molecular formula C61H70F3N7NiO7 and a molecular weight of 1128.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153358302
Molecular FormulaC61H70F3N7NiO7
Molecular Weight1128.96 g/mol
Exact Mass1127.46
IUPAC Name[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
SMILESCCCCc1cc2c(-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(CCC)c1=[Ni])CCCN5CCCC4
InChIInChI=1S/C61H70F3N7O7.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,3-16,21-28,35-37H2,1-2H3,(H,65,72)(H,66,73)(H,68,74)(H,75,76);
InChIKeyOWRBNPDAUSIEOA-UHFFFAOYSA-N
XLogP10.94
TPSA173.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.96
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCc1cc2c(-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(CCC)c1=[Ni])CCCN5CCCC4.
What is the InChIKey of [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?
The InChIKey is OWRBNPDAUSIEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70F3N7O7.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,3-16,21-28,35-37H2,1-2H3,(H,65,72)(H,66,73)(H,68,74)(H,75,76);.
What are the key properties of [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?
[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 has a molecular weight of 1128.96 g/mol, XLogP of 10.94, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153358302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).