8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C22H23N5O3 — CID 4971547

IUPAC8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESNc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1CN(Cc3ccccc3)CCN21
InChIInChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
InChIKeyUMTNOJPWHMLXBA-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.87
Rot. Bonds2

About 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4971547) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4971547
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESNc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1CN(Cc3ccccc3)CCN21
InChIInChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
InChIKeyUMTNOJPWHMLXBA-UHFFFAOYSA-N
XLogP0.87
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
1-(3,4-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 665424
1',6'-dimethyl-1-(m-tolyl)-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 665844
IspH inhibitor, 8
CID 4900227
6-hydroxy-1',6'-dimethyl-3-(propan-2-yl)-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4(3H)-dione
CID 665969
1-(2,3-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 666408
1-Butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione
CID 666463
1-phenyl-2',3',3a',5'-tetrahydro-1H,1'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(3H)-trione
CID 666702
N-(1,3-dimethyl-2,4,6-trioxo-1,1',2',3,3',3a',4,6-octahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinolin]-7'-yl)acetamide
CID 666750
1-(4-methylphenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 667155
1-(2,5-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 667312
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

Frequently Asked Questions

What is the IUPAC name of 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4971547) is 8'-amino-3'-benzylspiro[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 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)C1CN(Cc3ccccc3)CCN21.
What is the InChIKey of 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is UMTNOJPWHMLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30).
What are the key properties of 8'-amino-3'-benzylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
8'-amino-3'-benzylspiro[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 405.46 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-amino-3'-benzylspiro[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 4971547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).