methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate

C18H26N2O4 — CID 168984503

IUPACmethyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCCO/C=C/c1nn([C@@H](CC(C)C)C(=O)OC)c(=O)cc1C1CC1
InChIInChI=1S/C18H26N2O4/c1-5-24-9-8-15-14(13-6-7-13)11-17(21)20(19-15)16(10-12(2)3)18(22)23-4/h8-9,11-13,16H,5-7,10H2,1-4H3/b9-8+/t16-/m0/s1
InChIKeyIPBJBCXGBVQEHF-FDMDGMSGSA-N
MW334.42 g/mol
LogP2.89
Rot. Bonds8

About methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate

methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate (PubChem CID 168984503) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
PubChem CID168984503
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCCO/C=C/c1nn([C@@H](CC(C)C)C(=O)OC)c(=O)cc1C1CC1
InChIInChI=1S/C18H26N2O4/c1-5-24-9-8-15-14(13-6-7-13)11-17(21)20(19-15)16(10-12(2)3)18(22)23-4/h8-9,11-13,16H,5-7,10H2,1-4H3/b9-8+/t16-/m0/s1
InChIKeyIPBJBCXGBVQEHF-FDMDGMSGSA-N
XLogP2.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate (CID 168984503) is methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate is CCO/C=C/c1nn([C@@H](CC(C)C)C(=O)OC)c(=O)cc1C1CC1.
What is the InChIKey of methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The InChIKey is IPBJBCXGBVQEHF-FDMDGMSGSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-24-9-8-15-14(13-6-7-13)11-17(21)20(19-15)16(10-12(2)3)18(22)23-4/h8-9,11-13,16H,5-7,10H2,1-4H3/b9-8+/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate has a molecular weight of 334.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-cyclopropyl-3-[(E)-2-ethoxyethenyl]-6-oxopyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 168984503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).