N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide

C21H33N3O2 — CID 142082344

IUPACN-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
SMILESCC/C=C(\C=C/CC1=NNC(=O)CC1C)NC(=O)C1CCCCCCC1
InChIInChI=1S/C21H33N3O2/c1-3-10-18(13-9-14-19-16(2)15-20(25)24-23-19)22-21(26)17-11-7-5-4-6-8-12-17/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,25)/b13-9-,18-10+
InChIKeyHHACQBACZVYNFD-LROCIMMESA-N
MW359.51 g/mol
LogP4.22
Rot. Bonds6

About N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide

N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide (PubChem CID 142082344) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
PubChem CID142082344
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
SMILESCC/C=C(\C=C/CC1=NNC(=O)CC1C)NC(=O)C1CCCCCCC1
InChIInChI=1S/C21H33N3O2/c1-3-10-18(13-9-14-19-16(2)15-20(25)24-23-19)22-21(26)17-11-7-5-4-6-8-12-17/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,25)/b13-9-,18-10+
InChIKeyHHACQBACZVYNFD-LROCIMMESA-N
XLogP4.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide?
The IUPAC name of N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide (CID 142082344) is N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide.
What is the SMILES notation for N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide?
The canonical SMILES for N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide is CC/C=C(\C=C/CC1=NNC(=O)CC1C)NC(=O)C1CCCCCCC1.
What is the InChIKey of N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide?
The InChIKey is HHACQBACZVYNFD-LROCIMMESA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-10-18(13-9-14-19-16(2)15-20(25)24-23-19)22-21(26)17-11-7-5-4-6-8-12-17/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,25)/b13-9-,18-10+.
What are the key properties of N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide?
N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide has a molecular weight of 359.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide is sourced from PubChem (CID 142082344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).