2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide

C56H75Cl2N7O6 — CID 87721837

IUPAC2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide
SMILESCc1cc(C(=O)c2ccc(Cl)cc2)c(C)c(C)c1OCCCCCN1CCN(C(C(=O)NC(C)C)C(C(=O)NC(C)C)N2CCN(CCCCCOc3ccc(C(=O)c4ccc(Cl)cc4)cn3)CC2)CC1
InChIInChI=1S/C56H75Cl2N7O6/c1-38(2)60-55(68)50(64-30-26-62(27-31-64)24-10-8-12-34-70-49-23-18-45(37-59-49)52(66)43-14-19-46(57)20-15-43)51(56(69)61-39(3)4)65-32-28-63(29-33-65)25-11-9-13-35-71-54-40(5)36-48(41(6)42(54)7)53(67)44-16-21-47(58)22-17-44/h14-23,36-39,50-51H,8-13,24-35H2,1-7H3,(H,60,68)(H,61,69)
InChIKeyGUECFSBFNGLJIV-UHFFFAOYSA-N
MW1013.16 g/mol
LogP8.60
Rot. Bonds25

About 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide

2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide (PubChem CID 87721837) has the molecular formula C56H75Cl2N7O6 and a molecular weight of 1013.16 g/mol. Its IUPAC name is 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide.

Molecular Properties

Compound Name2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide
PubChem CID87721837
Molecular FormulaC56H75Cl2N7O6
Molecular Weight1013.16 g/mol
Exact Mass1011.52
IUPAC Name2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide
SMILESCc1cc(C(=O)c2ccc(Cl)cc2)c(C)c(C)c1OCCCCCN1CCN(C(C(=O)NC(C)C)C(C(=O)NC(C)C)N2CCN(CCCCCOc3ccc(C(=O)c4ccc(Cl)cc4)cn3)CC2)CC1
InChIInChI=1S/C56H75Cl2N7O6/c1-38(2)60-55(68)50(64-30-26-62(27-31-64)24-10-8-12-34-70-49-23-18-45(37-59-49)52(66)43-14-19-46(57)20-15-43)51(56(69)61-39(3)4)65-32-28-63(29-33-65)25-11-9-13-35-71-54-40(5)36-48(41(6)42(54)7)53(67)44-16-21-47(58)22-17-44/h14-23,36-39,50-51H,8-13,24-35H2,1-7H3,(H,60,68)(H,61,69)
InChIKeyGUECFSBFNGLJIV-UHFFFAOYSA-N
XLogP8.60
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.16
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide?
The IUPAC name of 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide (CID 87721837) is 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide.
What is the SMILES notation for 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide?
The canonical SMILES for 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide is Cc1cc(C(=O)c2ccc(Cl)cc2)c(C)c(C)c1OCCCCCN1CCN(C(C(=O)NC(C)C)C(C(=O)NC(C)C)N2CCN(CCCCCOc3ccc(C(=O)c4ccc(Cl)cc4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide?
The InChIKey is GUECFSBFNGLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H75Cl2N7O6/c1-38(2)60-55(68)50(64-30-26-62(27-31-64)24-10-8-12-34-70-49-23-18-45(37-59-49)52(66)43-14-19-46(57)20-15-43)51(56(69)61-39(3)4)65-32-28-63(29-33-65)25-11-9-13-35-71-54-40(5)36-48(41(6)42(54)7)53(67)44-16-21-47(58)22-17-44/h14-23,36-39,50-51H,8-13,24-35H2,1-7H3,(H,60,68)(H,61,69).
What are the key properties of 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide?
2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide has a molecular weight of 1013.16 g/mol, XLogP of 8.60, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[5-(4-chlorobenzoyl)-2-pyridinyl]oxy]pentyl]piperazin-1-yl]-3-[4-[5-[4-(4-chlorobenzoyl)-2,3,6-trimethylphenoxy]pentyl]piperazin-1-yl]-N,N'-di(propan-2-yl)butanediamide is sourced from PubChem (CID 87721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).