2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

C23H27N3O3 — CID 45181888

IUPAC2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(c1cc[n+]([O-])cc1)N1CCC2(CCCN(CCCc3ccccc3)C2=O)C1
InChIInChI=1S/C23H27N3O3/c27-21(20-9-15-26(29)16-10-20)25-17-12-23(18-25)11-5-14-24(22(23)28)13-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-10,15-16H,4-5,8,11-14,17-18H2
InChIKeyDDLGFMJQZMHULF-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.41
Rot. Bonds5

About 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one

2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45181888) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45181888
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(c1cc[n+]([O-])cc1)N1CCC2(CCCN(CCCc3ccccc3)C2=O)C1
InChIInChI=1S/C23H27N3O3/c27-21(20-9-15-26(29)16-10-20)25-17-12-23(18-25)11-5-14-24(22(23)28)13-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-10,15-16H,4-5,8,11-14,17-18H2
InChIKeyDDLGFMJQZMHULF-UHFFFAOYSA-N
XLogP2.41
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.41
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

(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42357494
2-(furan-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45188525
(5S)-2-(cyclopentanecarbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25456250
2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45179648
2-(4-hydroxy-6-oxo-1H-pyridine-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119068651
(5S)-2-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126438724
2-(2-hydroxyacetyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119069763
(5S)-7-(3-phenylpropyl)-2-(2-pyridin-2-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42197713
2-(cyclobutanecarbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45238173
7-(2-phenylethyl)-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45169920
(5S)-7-(3-phenylpropyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42521731
7-[6-(dimethylamino)pyridine-3-carbonyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641011

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one (CID 45181888) is 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one is O=C(c1cc[n+]([O-])cc1)N1CCC2(CCCN(CCCc3ccccc3)C2=O)C1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is DDLGFMJQZMHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-21(20-9-15-26(29)16-10-20)25-17-12-23(18-25)11-5-14-24(22(23)28)13-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-10,15-16H,4-5,8,11-14,17-18H2.
What are the key properties of 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one?
2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 393.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45181888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).