4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

C30H30N6O3 — CID 175076884

IUPAC4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCC(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)c1
InChIInChI=1S/C30H30N6O3/c1-20(37)33-25-6-4-5-21(15-25)7-14-29(38)35-27-16-26(18-31-19-27)34-28-13-12-24(17-32-28)22-8-10-23(11-9-22)30(39)36(2)3/h4-6,8-13,15-19H,7,14H2,1-3H3,(H,32,34)(H,33,37)(H,35,38)
InChIKeyWHDQONVTKFOWAN-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.12
Rot. Bonds9

About 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 175076884) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID175076884
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCC(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)c1
InChIInChI=1S/C30H30N6O3/c1-20(37)33-25-6-4-5-21(15-25)7-14-29(38)35-27-16-26(18-31-19-27)34-28-13-12-24(17-32-28)22-8-10-23(11-9-22)30(39)36(2)3/h4-6,8-13,15-19H,7,14H2,1-3H3,(H,32,34)(H,33,37)(H,35,38)
InChIKeyWHDQONVTKFOWAN-UHFFFAOYSA-N
XLogP5.12
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 155225827
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-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
2-[2-[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175070848
N-[6-(3-acetamidoanilino)-3-pyridinyl]-3-phenylpropanamide
CID 113020496
3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
CID 166784761
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-[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
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
4-[3-(3-aminophenyl)propanoylamino]-N,N-dimethylbenzamide
CID 54795591
4-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 54840537

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (CID 175076884) is 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is CC(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)c1.
What is the InChIKey of 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is WHDQONVTKFOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-20(37)33-25-6-4-5-21(15-25)7-14-29(38)35-27-16-26(18-31-19-27)34-28-13-12-24(17-32-28)22-8-10-23(11-9-22)30(39)36(2)3/h4-6,8-13,15-19H,7,14H2,1-3H3,(H,32,34)(H,33,37)(H,35,38).
What are the key properties of 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 522.61 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 175076884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).