(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione

C21H23N4O3+ — CID 7554990

IUPAC(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCc1ccc2[nH+]c3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(C)C1=O)[C@H]1CCCCN31
InChIInChI=1S/C21H22N4O3/c1-12-6-7-15-13(9-12)10-14-11-21(18(26)23-20(28)24(2)19(21)27)16-5-3-4-8-25(16)17(14)22-15/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,23,26,28)/p+1/t16-,21+/m1/s1
InChIKeyLKXJXFFBSFUVQP-IERDGZPVSA-O
MW379.44 g/mol
LogP1.57
Rot. Bonds

About (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione

(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 7554990) has the molecular formula C21H23N4O3+ and a molecular weight of 379.44 g/mol. Its IUPAC name is (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID7554990
Molecular FormulaC21H23N4O3+
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCc1ccc2[nH+]c3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(C)C1=O)[C@H]1CCCCN31
InChIInChI=1S/C21H22N4O3/c1-12-6-7-15-13(9-12)10-14-11-21(18(26)23-20(28)24(2)19(21)27)16-5-3-4-8-25(16)17(14)22-15/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,23,26,28)/p+1/t16-,21+/m1/s1
InChIKeyLKXJXFFBSFUVQP-IERDGZPVSA-O
XLogP1.57
TPSA83.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione with MolForge

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Related Compounds

(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554991
(4aR,5R)-9-methyl-1'-propylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11913612
(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823765
(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885029
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(4aS,5S)-9-methyl-1'-[(4-methylphenyl)methyl]spiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885019
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
(4aR,5S)-1'-[(2-chlorophenyl)methyl]-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 29035096
(5R,8'R)-1,17'-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 7660392
(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7556321
(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
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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione (CID 7554990) is (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione is Cc1ccc2[nH+]c3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(C)C1=O)[C@H]1CCCCN31.
What is the InChIKey of (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is LKXJXFFBSFUVQP-IERDGZPVSA-O. The full InChI is InChI=1S/C21H22N4O3/c1-12-6-7-15-13(9-12)10-14-11-21(18(26)23-20(28)24(2)19(21)27)16-5-3-4-8-25(16)17(14)22-15/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,23,26,28)/p+1/t16-,21+/m1/s1.
What are the key properties of (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 379.44 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizin-12-ium-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 7554990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).