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

C23H39N3O2 — CID 142082343

IUPACethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
SMILESCC.CC/C=C(\C=C/CC1=NNC(=O)CC1C)NC(=O)C1CCCCCCC1
InChIInChI=1S/C21H33N3O2.C2H6/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;1-2/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,25);1-2H3/b13-9-,18-10+;
InChIKeyVWDNOKIQDNRXTG-BVBMWLKPSA-N
MW389.58 g/mol
LogP5.24
Rot. Bonds6

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

ethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide (PubChem CID 142082343) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is ethane;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 Nameethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
PubChem CID142082343
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC Nameethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
SMILESCC.CC/C=C(\C=C/CC1=NNC(=O)CC1C)NC(=O)C1CCCCCCC1
InChIInChI=1S/C21H33N3O2.C2H6/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;1-2/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,25);1-2H3/b13-9-,18-10+;
InChIKeyVWDNOKIQDNRXTG-BVBMWLKPSA-N
XLogP5.24
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-[4-amino-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohexa-1,5-dien-1-yl]cyclohexanecarboxamide
CID 140343799
3,5-dimethyl-5-(5-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,4-dihydro-1H-indol-2-one
CID 141557931
2,2-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)cyclohexa-1,3-dien-1-yl]propanamide
CID 142082440
N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide
CID 142082344

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide (CID 142082343) is ethane;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 ethane;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 ethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide is CC.CC/C=C(\C=C/CC1=NNC(=O)CC1C)NC(=O)C1CCCCCCC1.
What is the InChIKey of ethane;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 VWDNOKIQDNRXTG-BVBMWLKPSA-N. The full InChI is InChI=1S/C21H33N3O2.C2H6/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;1-2/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,25);1-2H3/b13-9-,18-10+;.
What are the key properties of ethane;N-[(2Z,4E)-1-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)hepta-2,4-dien-4-yl]cyclooctanecarboxamide?
ethane;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 389.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142082343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).