(5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C21H21N3O3 — CID 1425293

IUPAC(5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)C[C@]1(CN2C)C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21N3O3/c1-14-8-9-17-16(10-14)11-21(13-23(17)2)18(25)22-20(27)24(19(21)26)12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,25,27)/t21-/m0/s1
InChIKeyGQRGGYPHWJAZEE-NRFANRHFSA-N
MW363.42 g/mol
LogP2.25
Rot. Bonds2

About (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 1425293) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID1425293
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)C[C@]1(CN2C)C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21N3O3/c1-14-8-9-17-16(10-14)11-21(13-23(17)2)18(25)22-20(27)24(19(21)26)12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,25,27)/t21-/m0/s1
InChIKeyGQRGGYPHWJAZEE-NRFANRHFSA-N
XLogP2.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 1425291
1-hexyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4918367
(5S)-1-[(2S)-butan-2-yl]-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 7092444
1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4209597
1',6'-dimethyl-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 3828089
(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 7646973
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939
(5S)-3-benzyl-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51463779
2-benzyl-8-methyl-10a-phenyl-1,3,4,10-tetrahydropyrazino[1,2-a]indole
CID 170032378
8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115947825
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40945007

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 1425293) is (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is GQRGGYPHWJAZEE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-8-9-17-16(10-14)11-21(13-23(17)2)18(25)22-20(27)24(19(21)26)12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,22,25,27)/t21-/m0/s1.
What are the key properties of (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 363.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 1425293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).