N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide

C25H25N3O2 — CID 154972355

IUPACN-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide
SMILESCC(C)=C/C(=C\N(C)C=O)c1ccc2c(c1Cc1ccccc1C#N)CCC(=O)N2
InChIInChI=1S/C25H25N3O2/c1-17(2)12-20(15-28(3)16-29)21-8-10-24-22(9-11-25(30)27-24)23(21)13-18-6-4-5-7-19(18)14-26/h4-8,10,12,15-16H,9,11,13H2,1-3H3,(H,27,30)/b20-15+
InChIKeyQSNWIQOXCPTBGV-HMMYKYKNSA-N
MW399.49 g/mol
LogP4.43
Rot. Bonds6

About N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide

N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide (PubChem CID 154972355) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide
PubChem CID154972355
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC NameN-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide
SMILESCC(C)=C/C(=C\N(C)C=O)c1ccc2c(c1Cc1ccccc1C#N)CCC(=O)N2
InChIInChI=1S/C25H25N3O2/c1-17(2)12-20(15-28(3)16-29)21-8-10-24-22(9-11-25(30)27-24)23(21)13-18-6-4-5-7-19(18)14-26/h4-8,10,12,15-16H,9,11,13H2,1-3H3,(H,27,30)/b20-15+
InChIKeyQSNWIQOXCPTBGV-HMMYKYKNSA-N
XLogP4.43
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]methyl]benzonitrile
CID 126572411
N-methyl-N-[(1E,3E)-4-methyl-2-[2-oxo-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-6-yl]hexa-1,3-dienyl]formamide
CID 154972404
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(6-chloro-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]benzonitrile
CID 69301625
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66084595
5-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 10877685
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
2-[(2-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 43216435
(Z)-3-[(2-cyanophenyl)methyl-formylamino]-N-methyl-3-piperidin-1-ylprop-2-enamide
CID 166685204
2-(3-nitropropyl)benzonitrile
CID 24977685

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide?
The IUPAC name of N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide (CID 154972355) is N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide.
What is the SMILES notation for N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide?
The canonical SMILES for N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide is CC(C)=C/C(=C\N(C)C=O)c1ccc2c(c1Cc1ccccc1C#N)CCC(=O)N2.
What is the InChIKey of N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide?
The InChIKey is QSNWIQOXCPTBGV-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-17(2)12-20(15-28(3)16-29)21-8-10-24-22(9-11-25(30)27-24)23(21)13-18-6-4-5-7-19(18)14-26/h4-8,10,12,15-16H,9,11,13H2,1-3H3,(H,27,30)/b20-15+.
What are the key properties of N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide?
N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide has a molecular weight of 399.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[5-[(2-cyanophenyl)methyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-4-methylpenta-1,3-dienyl]-N-methylformamide is sourced from PubChem (CID 154972355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).