(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one

C18H22N2O — CID 10588983

IUPAC(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one
SMILESC=C1CN(C)C(=O)[C@@]12CCC/C2=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O/c1-13-12-20(3)17(21)18(13)11-7-10-16(18)19-14(2)15-8-5-4-6-9-15/h4-6,8-9,14H,1,7,10-12H2,2-3H3/b19-16+/t14-,18-/m0/s1
InChIKeyQUAVYVKRSQQMKA-KWAFVZMTSA-N
MW282.39 g/mol
LogP3.39
Rot. Bonds2

About (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one

(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one (PubChem CID 10588983) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one
PubChem CID10588983
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one
SMILESC=C1CN(C)C(=O)[C@@]12CCC/C2=N\[C@@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O/c1-13-12-20(3)17(21)18(13)11-7-10-16(18)19-14(2)15-8-5-4-6-9-15/h4-6,8-9,14H,1,7,10-12H2,2-3H3/b19-16+/t14-,18-/m0/s1
InChIKeyQUAVYVKRSQQMKA-KWAFVZMTSA-N
XLogP3.39
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-9-benzylimino-2-methyl-4-methylidene-2-azaspiro[4.4]nonan-1-one
CID 15317454
1,3-dimethyl-N-[(1R)-1-phenylethyl]imidazolidin-2-imine
CID 101094846
(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
CID 174241360
1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one
CID 10902635
5-benzyl-5-azaspiro[2.4]heptane-4,7-dione;5-benzyl-7-[(1R)-1-phenylethyl]imino-5-azaspiro[2.4]heptan-4-one;(1R)-1-phenylethanamine
CID 161083005
methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 175349424
6-[(1R)-1-phenylethyl]-6-azaspiro[3.4]octane-5,8-dione
CID 10681694
4-tert-butyl-N-(1-phenylethyl)cyclohexan-1-imine
CID 14609244
trans-(2R,6R)-2,6-dimethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-imine
CID 102093030
methyl (1S)-1-[(2S)-3-methoxy-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propyl]-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 129198866
9-(1-phenylethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957690
7-hydroxyimino-5-[(1S)-1-phenylethyl]-5-azaspiro[2.4]heptan-4-one
CID 160687276

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one (CID 10588983) is (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one is C=C1CN(C)C(=O)[C@@]12CCC/C2=N\[C@@H](C)c1ccccc1.
What is the InChIKey of (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one?
The InChIKey is QUAVYVKRSQQMKA-KWAFVZMTSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13-12-20(3)17(21)18(13)11-7-10-16(18)19-14(2)15-8-5-4-6-9-15/h4-6,8-9,14H,1,7,10-12H2,2-3H3/b19-16+/t14-,18-/m0/s1.
What are the key properties of (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one?
(5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one has a molecular weight of 282.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-4-methylidene-9-[(1S)-1-phenylethyl]imino-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 10588983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).