(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one

C20H28N2O — CID 97276986

IUPAC(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)CN2C
InChIInChI=1S/C20H28N2O/c1-3-4-10-19(23)22-13-11-20(12-14-22)15-18(16-21(20)2)17-8-6-5-7-9-17/h3-9,18H,10-16H2,1-2H3/b4-3+/t18-/m1/s1
InChIKeyPCGOKOOUIDOXSA-OAJJDEHYSA-N
MW312.46 g/mol
LogP3.43
Rot. Bonds3

About (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one

(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one (PubChem CID 97276986) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one
PubChem CID97276986
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)CN2C
InChIInChI=1S/C20H28N2O/c1-3-4-10-19(23)22-13-11-20(12-14-22)15-18(16-21(20)2)17-8-6-5-7-9-17/h3-9,18H,10-16H2,1-2H3/b4-3+/t18-/m1/s1
InChIKeyPCGOKOOUIDOXSA-OAJJDEHYSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-1-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97444886
methyl 5-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-5-oxopentanoate
CID 97278100
1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridin-4-ylpropan-1-one
CID 97272698
1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-4-ylethanone
CID 97271298
1-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-2-phenylethane-1,2-dione
CID 97453749
1-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 72913279
(4-chlorophenyl)-[(3R)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97283105
(4-fluorophenyl)-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 72866137
(2-ethylpyrimidin-5-yl)-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 72926028
[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-3-ylmethanone
CID 97275128
(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-propan-2-ylpyrrol-2-yl)methanone
CID 72843342
(1-ethyl-5-methylpyrazol-4-yl)-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97272470

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one (CID 97276986) is (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one is C/C=C/CC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)CN2C.
What is the InChIKey of (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one?
The InChIKey is PCGOKOOUIDOXSA-OAJJDEHYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-3-4-10-19(23)22-13-11-20(12-14-22)15-18(16-21(20)2)17-8-6-5-7-9-17/h3-9,18H,10-16H2,1-2H3/b4-3+/t18-/m1/s1.
What are the key properties of (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one?
(E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one has a molecular weight of 312.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]pent-3-en-1-one is sourced from PubChem (CID 97276986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).