(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C23H24N4O5 — CID 40945007

IUPAC(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@]12C(=O)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H24N4O5/c1-3-7-19-23(13-16-12-17(27(31)32)10-11-18(16)25(19)2)20(28)24-22(30)26(21(23)29)14-15-8-5-4-6-9-15/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,24,28,30)/t19-,23-/m1/s1
InChIKeyHRDMZMVSFJTYTR-AUSIDOKSSA-N
MW436.47 g/mol
LogP3.02
Rot. Bonds5

About (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 40945007) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID40945007
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@]12C(=O)NC(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H24N4O5/c1-3-7-19-23(13-16-12-17(27(31)32)10-11-18(16)25(19)2)20(28)24-22(30)26(21(23)29)14-15-8-5-4-6-9-15/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,24,28,30)/t19-,23-/m1/s1
InChIKeyHRDMZMVSFJTYTR-AUSIDOKSSA-N
XLogP3.02
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.02
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 (2'R,5R)-1-benzyl-1'-methyl-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 (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 40945007) is (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@]12C(=O)NC(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is HRDMZMVSFJTYTR-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-3-7-19-23(13-16-12-17(27(31)32)10-11-18(16)25(19)2)20(28)24-22(30)26(21(23)29)14-15-8-5-4-6-9-15/h4-6,8-12,19H,3,7,13-14H2,1-2H3,(H,24,28,30)/t19-,23-/m1/s1.
What are the key properties of (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 436.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 40945007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).