1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C25H27ClN4O5 — CID 4974219

IUPAC1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3Cl)C2=O)C1CCC
InChIInChI=1S/C25H27ClN4O5/c1-3-5-13-28-19-12-11-17(30(34)35)14-16(19)15-25(21(28)8-4-2)22(31)27-24(33)29(23(25)32)20-10-7-6-9-18(20)26/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3,(H,27,31,33)
InChIKeySGWKIXWUNBOLGB-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.85
Rot. Bonds7

About 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4974219) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4974219
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3Cl)C2=O)C1CCC
InChIInChI=1S/C25H27ClN4O5/c1-3-5-13-28-19-12-11-17(30(34)35)14-16(19)15-25(21(28)8-4-2)22(31)27-24(33)29(23(25)32)20-10-7-6-9-18(20)26/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3,(H,27,31,33)
InChIKeySGWKIXWUNBOLGB-UHFFFAOYSA-N
XLogP4.85
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-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 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4974219) is 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CCCCN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccccc3Cl)C2=O)C1CCC.
What is the InChIKey of 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is SGWKIXWUNBOLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-3-5-13-28-19-12-11-17(30(34)35)14-16(19)15-25(21(28)8-4-2)22(31)27-24(33)29(23(25)32)20-10-7-6-9-18(20)26/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3,(H,27,31,33).
What are the key properties of 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 498.97 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4974219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).