(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C18H22N4O3 — CID 7556321

IUPAC(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCCC[C@H]32)C1=O
InChIInChI=1S/C18H22N4O3/c1-20-15(23)18(16(24)21(2)17(20)25)10-11-9-12(19)6-7-13(11)22-8-4-3-5-14(18)22/h6-7,9,14H,3-5,8,10,19H2,1-2H3/t14-/m0/s1
InChIKeyOMKZOOMMQXSTQA-AWEZNQCLSA-N
MW342.40 g/mol
LogP1.22
Rot. Bonds

About (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 7556321) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID7556321
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCCC[C@H]32)C1=O
InChIInChI=1S/C18H22N4O3/c1-20-15(23)18(16(24)21(2)17(20)25)10-11-9-12(19)6-7-13(11)22-8-4-3-5-14(18)22/h6-7,9,14H,3-5,8,10,19H2,1-2H3/t14-/m0/s1
InChIKeyOMKZOOMMQXSTQA-AWEZNQCLSA-N
XLogP1.22
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4aR)-1',3'-dimethyl-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-8-yl]acetamide
CID 7692573
(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde
CID 41025454
(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 11907920
N-[(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl]propanamide
CID 7643385
(4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7011692
(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 40986152
7'-[(E)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 6236501
4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
CID 4870085
(E)-4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
CID 6221986
(6'aR)-1'-fluoro-1,3-dimethylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7679176
7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride
CID 44666286
(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

Frequently Asked Questions

What is the IUPAC name of (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (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) is (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCCC[C@H]32)C1=O.
What is the InChIKey of (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is OMKZOOMMQXSTQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-20-15(23)18(16(24)21(2)17(20)25)10-11-9-12(19)6-7-13(11)22-8-4-3-5-14(18)22/h6-7,9,14H,3-5,8,10,19H2,1-2H3/t14-/m0/s1.
What are the key properties of (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 342.40 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 7556321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).