4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

C45H48N8O4 — CID 161106654

IUPAC4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C/C=C/C(=O)Cc1cccc(CCC(=O)Nc2ccc(CN3CCN(c4cncc(Nc5ccc(-c6ccc(C(=O)N(C)C)cc6)cn5)c4)C3=O)cc2)c1
InChIInChI=1S/C45H48N8O4/c1-50(2)22-6-9-41(54)26-34-8-5-7-32(25-34)12-21-43(55)49-38-18-10-33(11-19-38)31-52-23-24-53(45(52)57)40-27-39(29-46-30-40)48-42-20-17-37(28-47-42)35-13-15-36(16-14-35)44(56)51(3)4/h5-11,13-20,25,27-30H,12,21-24,26,31H2,1-4H3,(H,47,48)(H,49,55)/b9-6+
InChIKeyUJDFFYFUANTRPV-RMKNXTFCSA-N
MW764.93 g/mol
LogP6.83
Rot. Bonds16

About 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 161106654) has the molecular formula C45H48N8O4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID161106654
Molecular FormulaC45H48N8O4
Molecular Weight764.93 g/mol
Exact Mass764.38
IUPAC Name4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C/C=C/C(=O)Cc1cccc(CCC(=O)Nc2ccc(CN3CCN(c4cncc(Nc5ccc(-c6ccc(C(=O)N(C)C)cc6)cn5)c4)C3=O)cc2)c1
InChIInChI=1S/C45H48N8O4/c1-50(2)22-6-9-41(54)26-34-8-5-7-32(25-34)12-21-43(55)49-38-18-10-33(11-19-38)31-52-23-24-53(45(52)57)40-27-39(29-46-30-40)48-42-20-17-37(28-47-42)35-13-15-36(16-14-35)44(56)51(3)4/h5-11,13-20,25,27-30H,12,21-24,26,31H2,1-4H3,(H,47,48)(H,49,55)/b9-6+
InChIKeyUJDFFYFUANTRPV-RMKNXTFCSA-N
XLogP6.83
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 155225850
4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 175076884
2-amino-N-[4-[[2-oxo-3-[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]imidazolidin-1-yl]methyl]phenyl]acetamide
CID 142612445
[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 155225827
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
N,N-dimethyl-4-[6-[[5-[2-oxo-3-[(1R)-1-phenylethyl]imidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]benzamide
CID 142612626
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
tert-butyl N-[3-[3-oxo-3-[[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]propyl]phenyl]carbamate
CID 142612436
4-[6-[(5-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
1-(1,3-oxazol-5-ylmethyl)-3-[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612685
(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
CID 142612081
4-[3-(3-aminophenyl)propanoylamino]-N,N-dimethylbenzamide
CID 54795591

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (CID 161106654) is 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C/C=C/C(=O)Cc1cccc(CCC(=O)Nc2ccc(CN3CCN(c4cncc(Nc5ccc(-c6ccc(C(=O)N(C)C)cc6)cn5)c4)C3=O)cc2)c1.
What is the InChIKey of 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is UJDFFYFUANTRPV-RMKNXTFCSA-N. The full InChI is InChI=1S/C45H48N8O4/c1-50(2)22-6-9-41(54)26-34-8-5-7-32(25-34)12-21-43(55)49-38-18-10-33(11-19-38)31-52-23-24-53(45(52)57)40-27-39(29-46-30-40)48-42-20-17-37(28-47-42)35-13-15-36(16-14-35)44(56)51(3)4/h5-11,13-20,25,27-30H,12,21-24,26,31H2,1-4H3,(H,47,48)(H,49,55)/b9-6+.
What are the key properties of 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 764.93 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 161106654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).