(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

C20H27N4O3+ — CID 11910459

IUPAC(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
SMILESC[NH+]1CCN2c3ccccc3C[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)/p+1/t15-,20+/m1/s1
InChIKeyNSWSAHFNABCYGA-QRWLVFNGSA-O
MW371.46 g/mol
LogP-0.19
Rot. Bonds

About (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

(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 (PubChem CID 11910459) has the molecular formula C20H27N4O3+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11910459
Molecular FormulaC20H27N4O3+
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(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
SMILESC[NH+]1CCN2c3ccccc3C[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)/p+1/t15-,20+/m1/s1
InChIKeyNSWSAHFNABCYGA-QRWLVFNGSA-O
XLogP-0.19
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(4aS,5R)-3-methyl-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11894428
(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
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
(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
(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'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
(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 124804733
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[NH+]1CCN2c3ccccc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is NSWSAHFNABCYGA-QRWLVFNGSA-O. 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)/p+1/t15-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.46 g/mol, XLogP of -0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11910459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).