N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide

C25H33N3O2 — CID 171556248

IUPACN-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide
SMILESC/C=C(C(\C)=C/CC(O)CCC)/C(=C/c1cnc(NC=O)cc1C)C(/C#N)=C/CC
InChIInChI=1S/C25H33N3O2/c1-6-9-20(15-26)24(14-21-16-27-25(28-17-29)13-19(21)5)23(8-3)18(4)11-12-22(30)10-7-2/h8-9,11,13-14,16-17,22,30H,6-7,10,12H2,1-5H3,(H,27,28,29)/b18-11-,20-9+,23-8+,24-14+
InChIKeyKGVWECWDWBFBBM-ARIHQKHDSA-N
MW407.56 g/mol
LogP5.65
Rot. Bonds11

About N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide

N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide (PubChem CID 171556248) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide
PubChem CID171556248
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide
SMILESC/C=C(C(\C)=C/CC(O)CCC)/C(=C/c1cnc(NC=O)cc1C)C(/C#N)=C/CC
InChIInChI=1S/C25H33N3O2/c1-6-9-20(15-26)24(14-21-16-27-25(28-17-29)13-19(21)5)23(8-3)18(4)11-12-22(30)10-7-2/h8-9,11,13-14,16-17,22,30H,6-7,10,12H2,1-5H3,(H,27,28,29)/b18-11-,20-9+,23-8+,24-14+
InChIKeyKGVWECWDWBFBBM-ARIHQKHDSA-N
XLogP5.65
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide?
The IUPAC name of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide (CID 171556248) is N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide.
What is the SMILES notation for N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide?
The canonical SMILES for N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide is C/C=C(C(\C)=C/CC(O)CCC)/C(=C/c1cnc(NC=O)cc1C)C(/C#N)=C/CC.
What is the InChIKey of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide?
The InChIKey is KGVWECWDWBFBBM-ARIHQKHDSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-6-9-20(15-26)24(14-21-16-27-25(28-17-29)13-19(21)5)23(8-3)18(4)11-12-22(30)10-7-2/h8-9,11,13-14,16-17,22,30H,6-7,10,12H2,1-5H3,(H,27,28,29)/b18-11-,20-9+,23-8+,24-14+.
What are the key properties of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide?
N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide has a molecular weight of 407.56 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide is sourced from PubChem (CID 171556248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).