(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C20H26N4O3 — CID 7642755

IUPAC(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1CCN2c3ccccc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1
InChIInChI=1S/C20H26N4O3/c1-19(2,3)24-17(26)20(16(25)21-18(24)27)11-13-7-5-6-8-14(13)23-10-9-22(4)12-15(20)23/h5-8,15H,9-12H2,1-4H3,(H,21,25,27)/t15-,20-/m0/s1
InChIKeyNSWSAHFNABCYGA-YWZLYKJASA-N
MW370.45 g/mol
LogP1.23
Rot. Bonds

About (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 7642755) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID7642755
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1CCN2c3ccccc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1
InChIInChI=1S/C20H26N4O3/c1-19(2,3)24-17(26)20(16(25)21-18(24)27)11-13-7-5-6-8-14(13)23-10-9-22(4)12-15(20)23/h5-8,15H,9-12H2,1-4H3,(H,21,25,27)/t15-,20-/m0/s1
InChIKeyNSWSAHFNABCYGA-YWZLYKJASA-N
XLogP1.23
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione with MolForge

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Related Compounds

(4aS,5S)-1'-tert-butyl-3-methylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11910459
(4'aS,5R)-1-(4-fluorophenyl)-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7678255
(2'S,4'R,4'aR,5R)-1-tert-butyl-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 98365028
(4'aS)-2,2,3'-trimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-4,6-dione
CID 95401143
1-tert-butyl-6'-chlorospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 4912529
(5R,6'aS)-1-tert-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7328157
(5S,6'aS)-1-tert-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7328158
(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124806445
(4'aR,5R)-1-butyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 2041133
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4894712
1-(4-chlorophenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4890791

Frequently Asked Questions

What is the IUPAC name of (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 7642755) is (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1CCN2c3ccccc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1.
What is the InChIKey of (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is NSWSAHFNABCYGA-YWZLYKJASA-N. The full InChI is InChI=1S/C20H26N4O3/c1-19(2,3)24-17(26)20(16(25)21-18(24)27)11-13-7-5-6-8-14(13)23-10-9-22(4)12-15(20)23/h5-8,15H,9-12H2,1-4H3,(H,21,25,27)/t15-,20-/m0/s1.
What are the key properties of (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 370.45 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 7642755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).