(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione

C22H24N5O3+ — CID 11909926

IUPAC(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESNc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[NH+](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)/p+1/t18-/m0/s1
InChIKeyUMTNOJPWHMLXBA-SFHVURJKSA-O
MW406.47 g/mol
LogP-0.55
Rot. Bonds2

About (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione

(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 11909926) has the molecular formula C22H24N5O3+ and a molecular weight of 406.47 g/mol. Its IUPAC name is (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

Compound Name(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID11909926
Molecular FormulaC22H24N5O3+
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESNc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[NH+](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)/p+1/t18-/m0/s1
InChIKeyUMTNOJPWHMLXBA-SFHVURJKSA-O
XLogP-0.55
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The IUPAC name of (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione (CID 11909926) is (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione.
What is the SMILES notation for (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The canonical SMILES for (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione is Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[NH+](Cc3ccccc3)CCN21.
What is the InChIKey of (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
The InChIKey is UMTNOJPWHMLXBA-SFHVURJKSA-O. 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)/p+1/t18-/m0/s1.
What are the key properties of (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 406.47 g/mol, XLogP of -0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 11909926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).