(4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione

C21H28ClN4O3+ — CID 11907854

IUPAC(4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCCN1C(=O)N(CC)C(=O)C2(Cc3c(Cl)cccc3N3CC[NH+](CC)C[C@H]32)C1=O
InChIInChI=1S/C21H27ClN4O3/c1-4-23-10-11-26-16-9-7-8-15(22)14(16)12-21(17(26)13-23)18(27)24(5-2)20(29)25(6-3)19(21)28/h7-9,17H,4-6,10-13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyORULVQPKGJSAEF-KRWDZBQOSA-O
MW419.93 g/mol
LogP0.81
Rot. Bonds3

About (4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione

(4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 11907854) has the molecular formula C21H28ClN4O3+ and a molecular weight of 419.93 g/mol. Its IUPAC name is (4aR)-7-chloro-1',3,3'-triethylspiro[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)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
PubChem CID11907854
Molecular FormulaC21H28ClN4O3+
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name(4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
SMILESCCN1C(=O)N(CC)C(=O)C2(Cc3c(Cl)cccc3N3CC[NH+](CC)C[C@H]32)C1=O
InChIInChI=1S/C21H27ClN4O3/c1-4-23-10-11-26-16-9-7-8-15(22)14(16)12-21(17(26)13-23)18(27)24(5-2)20(29)25(6-3)19(21)28/h7-9,17H,4-6,10-13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyORULVQPKGJSAEF-KRWDZBQOSA-O
XLogP0.81
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 50.81
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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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-chloro-1',3,3'-triethylspiro[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)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione (CID 11907854) is (4aR)-7-chloro-1',3,3'-triethylspiro[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)-7-chloro-1',3,3'-triethylspiro[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)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione is CCN1C(=O)N(CC)C(=O)C2(Cc3c(Cl)cccc3N3CC[NH+](CC)C[C@H]32)C1=O.
What is the InChIKey of (4aR)-7-chloro-1',3,3'-triethylspiro[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 ORULVQPKGJSAEF-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H27ClN4O3/c1-4-23-10-11-26-16-9-7-8-15(22)14(16)12-21(17(26)13-23)18(27)24(5-2)20(29)25(6-3)19(21)28/h7-9,17H,4-6,10-13H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of (4aR)-7-chloro-1',3,3'-triethylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione?
(4aR)-7-chloro-1',3,3'-triethylspiro[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 419.93 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-chloro-1',3,3'-triethylspiro[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 11907854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).