(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

C22H25N3O3 — CID 42357494

IUPAC(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(c1cc[n+]([O-])cc1)N1CC[C@@]2(CCCN(CCc3ccccc3)C2=O)C1
InChIInChI=1S/C22H25N3O3/c26-20(19-8-14-25(28)15-9-19)24-16-11-22(17-24)10-4-12-23(21(22)27)13-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15H,4,7,10-13,16-17H2/t22-/m0/s1
InChIKeyMJIQDYGPAYXCPT-QFIPXVFZSA-N
MW379.46 g/mol
LogP2.02
Rot. Bonds4

About (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42357494) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42357494
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(c1cc[n+]([O-])cc1)N1CC[C@@]2(CCCN(CCc3ccccc3)C2=O)C1
InChIInChI=1S/C22H25N3O3/c26-20(19-8-14-25(28)15-9-19)24-16-11-22(17-24)10-4-12-23(21(22)27)13-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15H,4,7,10-13,16-17H2/t22-/m0/s1
InChIKeyMJIQDYGPAYXCPT-QFIPXVFZSA-N
XLogP2.02
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.02
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

2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45181888
2-(2-hydroxyacetyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 119069763
2-(furan-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45188525
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)-2-(cyclopentanecarbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25456250
7-[6-(dimethylamino)pyridine-3-carbonyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641011
2-(2-phenylethyl)-7-(2,4,5-trimethoxybenzoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175642991
7-[3-fluoro-4-(trifluoromethyl)benzoyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175640654
7-(2-methylquinoline-6-carbonyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175646411
2-(4-methyl-1,3-oxazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45179648
7-(2-phenylethyl)-2-[3-(tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 56904394

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42357494) is (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one is O=C(c1cc[n+]([O-])cc1)N1CC[C@@]2(CCCN(CCc3ccccc3)C2=O)C1.
What is the InChIKey of (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is MJIQDYGPAYXCPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-20(19-8-14-25(28)15-9-19)24-16-11-22(17-24)10-4-12-23(21(22)27)13-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,14-15H,4,7,10-13,16-17H2/t22-/m0/s1.
What are the key properties of (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 379.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(1-oxidopyridin-1-ium-4-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42357494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).