7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C24H25ClN4O3 — CID 4970610

IUPAC7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1CCN2c3cccc(Cl)c3CC3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)C2C1
InChIInChI=1S/C24H25ClN4O3/c1-27-12-13-28-19-9-5-8-18(25)17(19)14-24(20(28)15-27)21(30)26-23(32)29(22(24)31)11-10-16-6-3-2-4-7-16/h2-9,20H,10-15H2,1H3,(H,26,30,32)
InChIKeyPTIWIEPBTQWOKZ-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.32
Rot. Bonds3

About 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4970610) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4970610
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCN1CCN2c3cccc(Cl)c3CC3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)C2C1
InChIInChI=1S/C24H25ClN4O3/c1-27-12-13-28-19-9-5-8-18(25)17(19)14-24(20(28)15-27)21(30)26-23(32)29(22(24)31)11-10-16-6-3-2-4-7-16/h2-9,20H,10-15H2,1H3,(H,26,30,32)
InChIKeyPTIWIEPBTQWOKZ-UHFFFAOYSA-N
XLogP2.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4970610) is 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[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 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1CCN2c3cccc(Cl)c3CC3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)C2C1.
What is the InChIKey of 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is PTIWIEPBTQWOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-27-12-13-28-19-9-5-8-18(25)17(19)14-24(20(28)15-27)21(30)26-23(32)29(22(24)31)11-10-16-6-3-2-4-7-16/h2-9,20H,10-15H2,1H3,(H,26,30,32).
What are the key properties of 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[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 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-3'-methyl-1-(2-phenylethyl)spiro[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 4970610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).