(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C21H25N5O3+2 — CID 7367244

IUPAC(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@H]1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C21H23N5O3/c27-19-17(14-23-10-13-25-11-8-22-9-12-25)20(28)26(21(29)24-19)18-7-3-5-15-4-1-2-6-16(15)18/h1-7,14,17,22H,8-13H2,(H,24,27,29)/p+2/b23-14+/t17-/m0/s1
InChIKeyARYFOEGQPUZDKX-QIWJOQEQSA-P
MW395.46 g/mol
LogP-1.43
Rot. Bonds5

About (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367244) has the molecular formula C21H25N5O3+2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367244
Molecular FormulaC21H25N5O3+2
Molecular Weight395.46 g/mol
Exact Mass395.19
IUPAC Name(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@H]1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C21H23N5O3/c27-19-17(14-23-10-13-25-11-8-22-9-12-25)20(28)26(21(29)24-19)18-7-3-5-15-4-1-2-6-16(15)18/h1-7,14,17,22H,8-13H2,(H,24,27,29)/p+2/b23-14+/t17-/m0/s1
InChIKeyARYFOEGQPUZDKX-QIWJOQEQSA-P
XLogP-1.43
TPSA99.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367244) is (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc3ccccc23)C(=O)[C@H]1/C=N/CC[NH+]1CC[NH2+]CC1.
What is the InChIKey of (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ARYFOEGQPUZDKX-QIWJOQEQSA-P. The full InChI is InChI=1S/C21H23N5O3/c27-19-17(14-23-10-13-25-11-8-22-9-12-25)20(28)26(21(29)24-19)18-7-3-5-15-4-1-2-6-16(15)18/h1-7,14,17,22H,8-13H2,(H,24,27,29)/p+2/b23-14+/t17-/m0/s1.
What are the key properties of (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 395.46 g/mol, XLogP of -1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).