5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione

C24H35N5O5 — CID 54047031

IUPAC5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCCCC1(C2CNCCN2c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H35N5O5/c1-2-3-4-5-6-7-8-9-14-24(21(30)26-23(32)27-22(24)31)20-17-25-15-16-28(20)18-10-12-19(13-11-18)29(33)34/h10-13,20,25H,2-9,14-17H2,1H3,(H2,26,27,30,31,32)
InChIKeyLQHLJTFOKBPBRZ-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.26
Rot. Bonds12

About 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione

5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 54047031) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione
PubChem CID54047031
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCCCC1(C2CNCCN2c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H35N5O5/c1-2-3-4-5-6-7-8-9-14-24(21(30)26-23(32)27-22(24)31)20-17-25-15-16-28(20)18-10-12-19(13-11-18)29(33)34/h10-13,20,25H,2-9,14-17H2,1H3,(H2,26,27,30,31,32)
InChIKeyLQHLJTFOKBPBRZ-UHFFFAOYSA-N
XLogP3.26
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-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 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione (CID 54047031) is 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione is CCCCCCCCCCC1(C2CNCCN2c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is LQHLJTFOKBPBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-2-3-4-5-6-7-8-9-14-24(21(30)26-23(32)27-22(24)31)20-17-25-15-16-28(20)18-10-12-19(13-11-18)29(33)34/h10-13,20,25H,2-9,14-17H2,1H3,(H2,26,27,30,31,32).
What are the key properties of 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 473.57 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 54047031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).