(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C19H25N5O3 — CID 11907920

IUPAC(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1CCN2c3ccc(N)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1
InChIInChI=1S/C19H25N5O3/c1-4-23-7-8-24-14-6-5-13(20)9-12(14)10-19(15(24)11-23)16(25)21(2)18(27)22(3)17(19)26/h5-6,9,15H,4,7-8,10-11,20H2,1-3H3/t15-/m0/s1
InChIKeyDJCRTIDZDOQNBS-HNNXBMFYSA-N
MW371.44 g/mol
LogP0.37
Rot. Bonds1

About (4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR)-8'-amino-3'-ethyl-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 11907920) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4'aR)-8'-amino-3'-ethyl-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 Name(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID11907920
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1CCN2c3ccc(N)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1
InChIInChI=1S/C19H25N5O3/c1-4-23-7-8-24-14-6-5-13(20)9-12(14)10-19(15(24)11-23)16(25)21(2)18(27)22(3)17(19)26/h5-6,9,15H,4,7-8,10-11,20H2,1-3H3/t15-/m0/s1
InChIKeyDJCRTIDZDOQNBS-HNNXBMFYSA-N
XLogP0.37
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4'aR)-8'-amino-3'-ethyl-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 (4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 11907920) is (4'aR)-8'-amino-3'-ethyl-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 (4'aR)-8'-amino-3'-ethyl-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 (4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCN1CCN2c3ccc(N)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1.
What is the InChIKey of (4'aR)-8'-amino-3'-ethyl-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 DJCRTIDZDOQNBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-23-7-8-24-14-6-5-13(20)9-12(14)10-19(15(24)11-23)16(25)21(2)18(27)22(3)17(19)26/h5-6,9,15H,4,7-8,10-11,20H2,1-3H3/t15-/m0/s1.
What are the key properties of (4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(4'aR)-8'-amino-3'-ethyl-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 371.44 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR)-8'-amino-3'-ethyl-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 11907920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).