N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane

C43H61N7O4 — CID 166484398

IUPACN-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane
SMILESCC.Cc1ccc(C2CCN(Cc3cccc(OCCCCCCN4CCN(c5ccc(N)nc5)CC4)c3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C41H55N7O4.C2H6/c1-31-9-10-34(26-35(31)29-48(30-49)38-12-14-40(50)44-41(38)51)33-15-18-46(19-16-33)28-32-7-6-8-37(25-32)52-24-5-3-2-4-17-45-20-22-47(23-21-45)36-11-13-39(42)43-27-36;1-2/h6-11,13,25-27,30,33,38H,2-5,12,14-24,28-29H2,1H3,(H2,42,43)(H,44,50,51);1-2H3
InChIKeyVQKQSYGQYCOMEJ-UHFFFAOYSA-N
MW740.01 g/mol
LogP5.90
Rot. Bonds16

About N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane

N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane (PubChem CID 166484398) has the molecular formula C43H61N7O4 and a molecular weight of 740.01 g/mol. Its IUPAC name is N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane.

Molecular Properties

Compound NameN-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane
PubChem CID166484398
Molecular FormulaC43H61N7O4
Molecular Weight740.01 g/mol
Exact Mass739.48
IUPAC NameN-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane
SMILESCC.Cc1ccc(C2CCN(Cc3cccc(OCCCCCCN4CCN(c5ccc(N)nc5)CC4)c3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C41H55N7O4.C2H6/c1-31-9-10-34(26-35(31)29-48(30-49)38-12-14-40(50)44-41(38)51)33-15-18-46(19-16-33)28-32-7-6-8-37(25-32)52-24-5-3-2-4-17-45-20-22-47(23-21-45)36-11-13-39(42)43-27-36;1-2/h6-11,13,25-27,30,33,38H,2-5,12,14-24,28-29H2,1H3,(H2,42,43)(H,44,50,51);1-2H3
InChIKeyVQKQSYGQYCOMEJ-UHFFFAOYSA-N
XLogP5.90
TPSA124.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.01
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane?
The IUPAC name of N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane (CID 166484398) is N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane.
What is the SMILES notation for N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane?
The canonical SMILES for N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane is CC.Cc1ccc(C2CCN(Cc3cccc(OCCCCCCN4CCN(c5ccc(N)nc5)CC4)c3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane?
The InChIKey is VQKQSYGQYCOMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O4.C2H6/c1-31-9-10-34(26-35(31)29-48(30-49)38-12-14-40(50)44-41(38)51)33-15-18-46(19-16-33)28-32-7-6-8-37(25-32)52-24-5-3-2-4-17-45-20-22-47(23-21-45)36-11-13-39(42)43-27-36;1-2/h6-11,13,25-27,30,33,38H,2-5,12,14-24,28-29H2,1H3,(H2,42,43)(H,44,50,51);1-2H3.
What are the key properties of N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane?
N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane has a molecular weight of 740.01 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane is sourced from PubChem (CID 166484398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).