(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione

C22H24N4O5 — CID 58228584

IUPAC(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
SMILESCCc1nc(-c2ccc3c(c2)C[C@@]2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN32)no1
InChIInChI=1S/C22H24N4O5/c1-4-18-24-20(25-31-18)13-5-6-15-14(7-13)9-22(16(27)8-17(28)23-21(22)29)19-12(3)30-11(2)10-26(15)19/h5-7,11-12,19H,4,8-10H2,1-3H3,(H,23,28,29)/t11-,12+,19-,22-/m1/s1
InChIKeyJNVRJNQWTRVPGE-LHAYYZPNSA-N
MW424.46 g/mol
LogP1.44
Rot. Bonds2

About (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione

(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione (PubChem CID 58228584) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
PubChem CID58228584
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
SMILESCCc1nc(-c2ccc3c(c2)C[C@@]2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN32)no1
InChIInChI=1S/C22H24N4O5/c1-4-18-24-20(25-31-18)13-5-6-15-14(7-13)9-22(16(27)8-17(28)23-21(22)29)19-12(3)30-11(2)10-26(15)19/h5-7,11-12,19H,4,8-10H2,1-3H3,(H,23,28,29)/t11-,12+,19-,22-/m1/s1
InChIKeyJNVRJNQWTRVPGE-LHAYYZPNSA-N
XLogP1.44
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione with MolForge

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Related Compounds

(2R,4S,4aS,5S)-8-bromo-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione
CID 58228610
2',4'-dimethyl-8'-pyrazin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 24983393
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-phenylmethoxyspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457151
2',4'-dimethyl-8'-methylsulfanylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 18455539
(4R,6S,7S)-17-fluoro-N,4,6-trimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-carboxamide
CID 58457016
(2'R,4'S,4'aS)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7642115
(4R,6S,7S)-13-(6-chloropyrazin-2-yl)-17-fluoro-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457086
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 158249145
(2'R,4'S,4'aS,5S)-2',4'-dimethyl-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 11910581
(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
CID 58457122
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-(5-methyl-2H-1,2,4-oxadiazol-5-yl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 68709088
2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 58457159

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione (CID 58228584) is (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione is CCc1nc(-c2ccc3c(c2)C[C@@]2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN32)no1.
What is the InChIKey of (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
The InChIKey is JNVRJNQWTRVPGE-LHAYYZPNSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-4-18-24-20(25-31-18)13-5-6-15-14(7-13)9-22(16(27)8-17(28)23-21(22)29)19-12(3)30-11(2)10-26(15)19/h5-7,11-12,19H,4,8-10H2,1-3H3,(H,23,28,29)/t11-,12+,19-,22-/m1/s1.
What are the key properties of (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione?
(2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione has a molecular weight of 424.46 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS,5S)-8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,4-dimethylspiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58228584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).