1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium

C14H14N3O3Y- — CID 58847186

IUPAC1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium
SMILES[CH2-]N1c2ccccc2CC2(C(=O)NC(=O)NC2=O)C1C.[Y]
InChIInChI=1S/C14H14N3O3.Y/c1-8-14(11(18)15-13(20)16-12(14)19)7-9-5-3-4-6-10(9)17(8)2;/h3-6,8H,2,7H2,1H3,(H2,15,16,18,19,20);/q-1;
InChIKeyGRTNXKROGJOFMY-UHFFFAOYSA-N
MW361.19 g/mol
LogP0.58
Rot. Bonds

About 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium

1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium (PubChem CID 58847186) has the molecular formula C14H14N3O3Y- and a molecular weight of 361.19 g/mol. Its IUPAC name is 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium.

Molecular Properties

Compound Name1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium
PubChem CID58847186
Molecular FormulaC14H14N3O3Y-
Molecular Weight361.19 g/mol
Exact Mass361.01
IUPAC Name1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium
SMILES[CH2-]N1c2ccccc2CC2(C(=O)NC(=O)NC2=O)C1C.[Y]
InChIInChI=1S/C14H14N3O3.Y/c1-8-14(11(18)15-13(20)16-12(14)19)7-9-5-3-4-6-10(9)17(8)2;/h3-6,8H,2,7H2,1H3,(H2,15,16,18,19,20);/q-1;
InChIKeyGRTNXKROGJOFMY-UHFFFAOYSA-N
XLogP0.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(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
(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
2-ethenyl-1-methylspiro[2,4-dihydroquinoline-3,5'-imidazolidine]-2',4'-dione
CID 132541048
(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
(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
(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 124818668
(2'R,4'S,4'aS)-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile
CID 58847060
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
N-[(4'aR)-3'-(2-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide
CID 51579059

Frequently Asked Questions

What is the IUPAC name of 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium?
The IUPAC name of 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium (CID 58847186) is 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium.
What is the SMILES notation for 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium?
The canonical SMILES for 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium is [CH2-]N1c2ccccc2CC2(C(=O)NC(=O)NC2=O)C1C.[Y].
What is the InChIKey of 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium?
The InChIKey is GRTNXKROGJOFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N3O3.Y/c1-8-14(11(18)15-13(20)16-12(14)19)7-9-5-3-4-6-10(9)17(8)2;/h3-6,8H,2,7H2,1H3,(H2,15,16,18,19,20);/q-1;.
What are the key properties of 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium?
1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium has a molecular weight of 361.19 g/mol, XLogP of 0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methanidyl-2'-methylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione;yttrium is sourced from PubChem (CID 58847186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).