(1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C28H31N3O3 — CID 11950826

IUPAC(1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIInChI=1S/C28H31N3O3/c32-27(24-9-15-31(33)16-10-24)30-19-13-28(14-20-30)11-17-29(18-12-28)22-23-5-4-8-26(21-23)34-25-6-2-1-3-7-25/h1-10,15-16,21H,11-14,17-20,22H2
InChIKeyUVYDBEOMZNPYJF-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.63
Rot. Bonds5

About (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 11950826) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID11950826
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIInChI=1S/C28H31N3O3/c32-27(24-9-15-31(33)16-10-24)30-19-13-28(14-20-30)11-17-29(18-12-28)22-23-5-4-8-26(21-23)34-25-6-2-1-3-7-25/h1-10,15-16,21H,11-14,17-20,22H2
InChIKeyUVYDBEOMZNPYJF-UHFFFAOYSA-N
XLogP4.63
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 11950826) is (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is O=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1.
What is the InChIKey of (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is UVYDBEOMZNPYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-27(24-9-15-31(33)16-10-24)30-19-13-28(14-20-30)11-17-29(18-12-28)22-23-5-4-8-26(21-23)34-25-6-2-1-3-7-25/h1-10,15-16,21H,11-14,17-20,22H2.
What are the key properties of (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 457.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-4-yl)-[9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 11950826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).