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

C24H25ClN4O3 — CID 4874602

IUPAC3'-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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)CC32)C1=O
InChIInChI=1S/C24H25ClN4O3/c1-26-21(30)24(22(31)27(2)23(26)32)13-17-8-9-18(25)12-19(17)29-11-10-28(15-20(24)29)14-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-15H2,1-2H3
InChIKeyHVRCDWHLAUUYDD-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.62
Rot. Bonds2

About 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

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 (PubChem CID 4874602) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3'-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
PubChem CID4874602
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name3'-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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)CC32)C1=O
InChIInChI=1S/C24H25ClN4O3/c1-26-21(30)24(22(31)27(2)23(26)32)13-17-8-9-18(25)12-19(17)29-11-10-28(15-20(24)29)14-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-15H2,1-2H3
InChIKeyHVRCDWHLAUUYDD-UHFFFAOYSA-N
XLogP2.62
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1',3,3'-trimethyl-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 3430687
[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 162643927
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-methyl-3,4-dihydro-1H-quinolin-2-one
CID 9951233
IspH inhibitor, 9
CID 4971547
1-(3-chlorophenyl)-2-hydroxy-1',2',3',3a'-tetrahydro-4H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-4,6(1H)-dione
CID 666818
1',3'-diethyl-3-phenyl-1,2,3,4,4a,6-hexahydro-1'H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 4886054
(5R)-3'-phenyl-1-(phenylmethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5389997
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 10045525
(5R)-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5390076
1'-(4-methylphenyl)-3-phenyl-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 667114
(5R)-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 9551710
3-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-5-methyl-5H,5AH,6H,7H,8H,9H,11H-pyrido[2,1-B]quinazolin-11-one
CID 87054025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)CC32)C1=O.
What is the InChIKey of 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?
The InChIKey is HVRCDWHLAUUYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-26-21(30)24(22(31)27(2)23(26)32)13-17-8-9-18(25)12-19(17)29-11-10-28(15-20(24)29)14-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 452.94 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4874602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).