acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one

C21H29N3O — CID 142816460

IUPACacetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one
SMILESC#C.C=C(/C=C\C=C/CC)C1CCCN(Cc2ncc[nH]c2=O)CC1
InChIInChI=1S/C19H27N3O.C2H2/c1-3-4-5-6-8-16(2)17-9-7-13-22(14-10-17)15-18-19(23)21-12-11-20-18;1-2/h4-6,8,11-12,17H,2-3,7,9-10,13-15H2,1H3,(H,21,23);1-2H/b5-4-,8-6-;
InChIKeyGFUBKXOTFWZNNB-PRWWQMKWSA-N
MW339.48 g/mol
LogP3.70
Rot. Bonds6

About acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one

acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 142816460) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Nameacetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID142816460
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Nameacetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one
SMILESC#C.C=C(/C=C\C=C/CC)C1CCCN(Cc2ncc[nH]c2=O)CC1
InChIInChI=1S/C19H27N3O.C2H2/c1-3-4-5-6-8-16(2)17-9-7-13-22(14-10-17)15-18-19(23)21-12-11-20-18;1-2/h4-6,8,11-12,17H,2-3,7,9-10,13-15H2,1H3,(H,21,23);1-2H/b5-4-,8-6-;
InChIKeyGFUBKXOTFWZNNB-PRWWQMKWSA-N
XLogP3.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one (CID 142816460) is acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one is C#C.C=C(/C=C\C=C/CC)C1CCCN(Cc2ncc[nH]c2=O)CC1.
What is the InChIKey of acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is GFUBKXOTFWZNNB-PRWWQMKWSA-N. The full InChI is InChI=1S/C19H27N3O.C2H2/c1-3-4-5-6-8-16(2)17-9-7-13-22(14-10-17)15-18-19(23)21-12-11-20-18;1-2/h4-6,8,11-12,17H,2-3,7,9-10,13-15H2,1H3,(H,21,23);1-2H/b5-4-,8-6-;.
What are the key properties of acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one?
acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 339.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[[4-[(3Z,5Z)-octa-1,3,5-trien-2-yl]azepan-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 142816460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).