9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C21H28N4O2 — CID 144971270

IUPAC9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cnccn1)C(=O)C(C)O2
InChIInChI=1S/C21H28N4O2/c1-4-6-18(5-2)7-12-24-13-8-21(9-14-24)16-25(20(26)17(3)27-21)19-15-22-10-11-23-19/h4-6,10-11,15,17H,1-2,7-9,12-14,16H2,3H3/b18-6+
InChIKeyOUQLXYVJJLQJMM-NGYBGAFCSA-N
MW368.48 g/mol
LogP2.75
Rot. Bonds6

About 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 144971270) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID144971270
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cnccn1)C(=O)C(C)O2
InChIInChI=1S/C21H28N4O2/c1-4-6-18(5-2)7-12-24-13-8-21(9-14-24)16-25(20(26)17(3)27-21)19-15-22-10-11-23-19/h4-6,10-11,15,17H,1-2,7-9,12-14,16H2,3H3/b18-6+
InChIKeyOUQLXYVJJLQJMM-NGYBGAFCSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-4-(5-fluoro-3-pyridinyl)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971246
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155239806
N-[3-[9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]phenyl]acetamide
CID 144971249
9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 158056310
2-methyl-4-phenyl-9-(2-pyridin-3-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567665
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride
CID 158535693
9-[2-(4-amino-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562412
(2S)-9-[2-(2-fluorophenyl)ethyl]-2-methyl-4-[4-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 118562414
9-[2-[4-(fluoromethyl)-2-pyridinyl]ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 129026773
2-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]pyridine-4-carbonitrile
CID 118562353
2-methyl-4-phenyl-9-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562605

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 144971270) is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1cnccn1)C(=O)C(C)O2.
What is the InChIKey of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OUQLXYVJJLQJMM-NGYBGAFCSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-6-18(5-2)7-12-24-13-8-21(9-14-24)16-25(20(26)17(3)27-21)19-15-22-10-11-23-19/h4-6,10-11,15,17H,1-2,7-9,12-14,16H2,3H3/b18-6+.
What are the key properties of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 368.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-pyrazin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 144971270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).