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

C20H25N3O3 — CID 92525220

IUPAC(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESC[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1ccccc1CC21C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C20H25N3O3/c1-12-9-13(2)16-20(17(24)21(3)19(26)22(4)18(20)25)10-14-7-5-6-8-15(14)23(16)11-12/h5-8,12-13,16H,9-11H2,1-4H3/t12-,13-,16+/m1/s1
InChIKeyVWFVWDKSWMXPKS-IOASZLSFSA-N
MW355.44 g/mol
LogP2.13
Rot. Bonds

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

(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 92525220) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID92525220
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESC[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1ccccc1CC21C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C20H25N3O3/c1-12-9-13(2)16-20(17(24)21(3)19(26)22(4)18(20)25)10-14-7-5-6-8-15(14)23(16)11-12/h5-8,12-13,16H,9-11H2,1-4H3/t12-,13-,16+/m1/s1
InChIKeyVWFVWDKSWMXPKS-IOASZLSFSA-N
XLogP2.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione with MolForge

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Related Compounds

(2R,4S,4aS,5R)-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124528225
(2R,4S,4aS,5R)-10-fluoro-1',2,4-trimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124528227
(2'S,4'S,4'aR)-1,2',3,4'-tetramethyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
CID 11921392
(2R,4R,4aS)-9-chloro-2,4,5',5'-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,2'-cyclohexane]-1',3'-dione
CID 92525322
3'-benzyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4974735
(2R,4S,4aR,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 93153168
(2R,4S,4aS,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823795
(4'aS)-1,3-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 41068395
(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)-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
(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
3'-benzyl-9'-chloro-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4874602

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 92525220) is (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is C[C@@H]1C[C@@H](C)[C@@H]2N(C1)c1ccccc1CC21C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is VWFVWDKSWMXPKS-IOASZLSFSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-12-9-13(2)16-20(17(24)21(3)19(26)22(4)18(20)25)10-14-7-5-6-8-15(14)23(16)11-12/h5-8,12-13,16H,9-11H2,1-4H3/t12-,13-,16+/m1/s1.
What are the key properties of (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?
(2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 355.44 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS)-1',2,3',4-tetramethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 92525220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).