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

C28H25ClN4O3 — CID 4973572

IUPAC7'-chloro-3'-methyl-1,3-diphenylspiro[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)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)C2C1
InChIInChI=1S/C28H25ClN4O3/c1-30-15-16-31-23-14-8-13-22(29)21(23)17-28(24(31)18-30)25(34)32(19-9-4-2-5-10-19)27(36)33(26(28)35)20-11-6-3-7-12-20/h2-14,24H,15-18H2,1H3
InChIKeyMPKAMOVOVCXYNH-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.20
Rot. Bonds2

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

7'-chloro-3'-methyl-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 4973572) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is 7'-chloro-3'-methyl-1,3-diphenylspiro[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-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID4973572
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC Name7'-chloro-3'-methyl-1,3-diphenylspiro[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)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)C2C1
InChIInChI=1S/C28H25ClN4O3/c1-30-15-16-31-23-14-8-13-22(29)21(23)17-28(24(31)18-30)25(34)32(19-9-4-2-5-10-19)27(36)33(26(28)35)20-11-6-3-7-12-20/h2-14,24H,15-18H2,1H3
InChIKeyMPKAMOVOVCXYNH-UHFFFAOYSA-N
XLogP4.20
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7'-chloro-3'-methyl-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-chloro-3'-methyl-1,3-diphenylspiro[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-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 4973572) is 7'-chloro-3'-methyl-1,3-diphenylspiro[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-1,3-diphenylspiro[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-1,3-diphenylspiro[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)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)C2C1.
What is the InChIKey of 7'-chloro-3'-methyl-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is MPKAMOVOVCXYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c1-30-15-16-31-23-14-8-13-22(29)21(23)17-28(24(31)18-30)25(34)32(19-9-4-2-5-10-19)27(36)33(26(28)35)20-11-6-3-7-12-20/h2-14,24H,15-18H2,1H3.
What are the key properties of 7'-chloro-3'-methyl-1,3-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
7'-chloro-3'-methyl-1,3-diphenylspiro[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 500.99 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-3'-methyl-1,3-diphenylspiro[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 4973572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).