9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C25H32N2O3 — CID 158056310

IUPAC9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CC(=O)CCN1CCC2(CC1)CN(c1ccccc1)C(=O)C(C)O2
InChIInChI=1S/C25H32N2O3/c1-4-9-21(5-2)18-23(28)12-15-26-16-13-25(14-17-26)19-27(24(29)20(3)30-25)22-10-7-6-8-11-22/h4-11,20H,1-2,12-19H2,3H3/b21-9+
InChIKeyFKCDEWVUGKKHNP-ZVBGSRNCSA-N
MW408.54 g/mol
LogP3.92
Rot. Bonds8

About 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 158056310) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID158056310
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CC(=O)CCN1CCC2(CC1)CN(c1ccccc1)C(=O)C(C)O2
InChIInChI=1S/C25H32N2O3/c1-4-9-21(5-2)18-23(28)12-15-26-16-13-25(14-17-26)19-27(24(29)20(3)30-25)22-10-7-6-8-11-22/h4-11,20H,1-2,12-19H2,3H3/b21-9+
InChIKeyFKCDEWVUGKKHNP-ZVBGSRNCSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
2-methyl-9-[2-(4-methylphenyl)ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155632216
methyl 4-[2-(2-methyl-3-oxo-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]benzoate;hydrochloride
CID 126744804
9-[2-(3-fluorophenyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562440
(2R)-9-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567602
9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 126744952
2-methyl-4-phenyl-9-(2-pyridin-3-yloxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567665
9-[2-(4-amino-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562412
2-methyl-9-[2-[3-(methylaminosulfanyl)phenyl]ethyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 144971251

Frequently Asked Questions

What is the IUPAC name of 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 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) is 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)CC(=O)CCN1CCC2(CC1)CN(c1ccccc1)C(=O)C(C)O2.
What is the InChIKey of 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FKCDEWVUGKKHNP-ZVBGSRNCSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-9-21(5-2)18-23(28)12-15-26-16-13-25(14-17-26)19-27(24(29)20(3)30-25)22-10-7-6-8-11-22/h4-11,20H,1-2,12-19H2,3H3/b21-9+.
What are the key properties of 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 408.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5Z)-5-ethenyl-3-oxoocta-5,7-dienyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 158056310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).