1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C29H36N4O4 — CID 90749934

IUPAC1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(CCCCC)c(C=C=Cc2c(C)c(C#N)c(=O)n(CCCC)c2O)c(=O)n(CCCC)c1O
InChIInChI=1S/C29H36N4O4/c1-6-9-12-14-22-23(27(35)33(18-11-8-3)29(37)25(22)31-5)16-13-15-21-20(4)24(19-30)28(36)32(26(21)34)17-10-7-2/h15-16,34,37H,6-12,14,17-18H2,1-4H3
InChIKeyYMPNIOAEPLKPNM-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.81
Rot. Bonds12

About 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 90749934) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID90749934
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(CCCCC)c(C=C=Cc2c(C)c(C#N)c(=O)n(CCCC)c2O)c(=O)n(CCCC)c1O
InChIInChI=1S/C29H36N4O4/c1-6-9-12-14-22-23(27(35)33(18-11-8-3)29(37)25(22)31-5)16-13-15-21-20(4)24(19-30)28(36)32(26(21)34)17-10-7-2/h15-16,34,37H,6-12,14,17-18H2,1-4H3
InChIKeyYMPNIOAEPLKPNM-UHFFFAOYSA-N
XLogP5.81
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[3-[6-hydroxy-5-isocyano-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]propa-1,2-dienyl]-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 91274603
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912
5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669248
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115536
1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 91056744
N-[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]acetamide
CID 135653138
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135669291
5-[(2,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668391
5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668430

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 90749934) is 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is [C-]#[N+]c1c(CCCCC)c(C=C=Cc2c(C)c(C#N)c(=O)n(CCCC)c2O)c(=O)n(CCCC)c1O.
What is the InChIKey of 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YMPNIOAEPLKPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-6-9-12-14-22-23(27(35)33(18-11-8-3)29(37)25(22)31-5)16-13-15-21-20(4)24(19-30)28(36)32(26(21)34)17-10-7-2/h15-16,34,37H,6-12,14,17-18H2,1-4H3.
What are the key properties of 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 504.63 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 90749934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).