[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C22H27N3O2 — CID 45222808

IUPAC[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCc1cccc(CN2CCCC3(CCN(C(=O)c4ccc[n+]([O-])c4)C3)C2)c1
InChIInChI=1S/C22H27N3O2/c1-18-5-2-6-19(13-18)14-23-10-4-8-22(16-23)9-12-24(17-22)21(26)20-7-3-11-25(27)15-20/h2-3,5-7,11,13,15H,4,8-10,12,14,16-17H2,1H3
InChIKeyAFRAGMLQSBRKIF-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.76
Rot. Bonds3

About [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 45222808) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID45222808
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCc1cccc(CN2CCCC3(CCN(C(=O)c4ccc[n+]([O-])c4)C3)C2)c1
InChIInChI=1S/C22H27N3O2/c1-18-5-2-6-19(13-18)14-23-10-4-8-22(16-23)9-12-24(17-22)21(26)20-7-3-11-25(27)15-20/h2-3,5-7,11,13,15H,4,8-10,12,14,16-17H2,1H3
InChIKeyAFRAGMLQSBRKIF-UHFFFAOYSA-N
XLogP2.76
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

furan-3-yl-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 26402063
(2-amino-4-pyridinyl)-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45172895
1-[3-[[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenyl]ethanone
CID 42594463
[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 45191159
cyclohexyl-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45238198
(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
3-[2-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95712520
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 25365402
1-[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 45170919
7-[(3-methylphenyl)methyl]-2-propyl-2,7-diazaspiro[4.5]decane
CID 45236934
methyl 4-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]benzoate
CID 25452913

Frequently Asked Questions

What is the IUPAC name of [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 45222808) is [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is Cc1cccc(CN2CCCC3(CCN(C(=O)c4ccc[n+]([O-])c4)C3)C2)c1.
What is the InChIKey of [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is AFRAGMLQSBRKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-18-5-2-6-19(13-18)14-23-10-4-8-22(16-23)9-12-24(17-22)21(26)20-7-3-11-25(27)15-20/h2-3,5-7,11,13,15H,4,8-10,12,14,16-17H2,1H3.
What are the key properties of [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 45222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).