3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide

C29H32N6O2 — CID 139426035

IUPAC3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCN1CCN(c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)CCC1=O
InChIInChI=1S/C29H32N6O2/c1-34-17-18-35(16-14-28(34)36)25-11-12-27(32-20-25)33-29(37)26(24-5-3-2-4-6-24)21-31-15-13-22-7-9-23(19-30)10-8-22/h2-12,20,26,31H,13-18,21H2,1H3,(H,32,33,37)
InChIKeyDDKTVMFYULBGTQ-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.18
Rot. Bonds9

About 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide (PubChem CID 139426035) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
PubChem CID139426035
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCN1CCN(c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)CCC1=O
InChIInChI=1S/C29H32N6O2/c1-34-17-18-35(16-14-28(34)36)25-11-12-27(32-20-25)33-29(37)26(24-5-3-2-4-6-24)21-31-15-13-22-7-9-23(19-30)10-8-22/h2-12,20,26,31H,13-18,21H2,1H3,(H,32,33,37)
InChIKeyDDKTVMFYULBGTQ-UHFFFAOYSA-N
XLogP3.18
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426137
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426043
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methoxy-4-methylpiperidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426010
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597525
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
CID 175624730
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426462
3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 175625191
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139425922
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515098
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide?
The IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide (CID 139426035) is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide?
The canonical SMILES for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide is CN1CCN(c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)CCC1=O.
What is the InChIKey of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide?
The InChIKey is DDKTVMFYULBGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-34-17-18-35(16-14-28(34)36)25-11-12-27(32-20-25)33-29(37)26(24-5-3-2-4-6-24)21-31-15-13-22-7-9-23(19-30)10-8-22/h2-12,20,26,31H,13-18,21H2,1H3,(H,32,33,37).
What are the key properties of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide?
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide has a molecular weight of 496.62 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide is sourced from PubChem (CID 139426035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).