5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione

C18H28N2O5 — CID 87281846

IUPAC5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione
SMILESCC(CCCC1CO1)CC(CCCC1CO1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C18H28N2O5/c1-11(4-2-6-13-9-24-13)8-12(5-3-7-14-10-25-14)15-16(21)19-18(23)20-17(15)22/h11-15H,2-10H2,1H3,(H2,19,20,21,22,23)
InChIKeyKIGZWPQNVUEXQZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.75
Rot. Bonds11

About 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione

5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 87281846) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione
PubChem CID87281846
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione
SMILESCC(CCCC1CO1)CC(CCCC1CO1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C18H28N2O5/c1-11(4-2-6-13-9-24-13)8-12(5-3-7-14-10-25-14)15-16(21)19-18(23)20-17(15)22/h11-15H,2-10H2,1H3,(H2,19,20,21,22,23)
InChIKeyKIGZWPQNVUEXQZ-UHFFFAOYSA-N
XLogP1.75
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione (CID 87281846) is 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione is CC(CCCC1CO1)CC(CCCC1CO1)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KIGZWPQNVUEXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-11(4-2-6-13-9-24-13)8-12(5-3-7-14-10-25-14)15-16(21)19-18(23)20-17(15)22/h11-15H,2-10H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione?
5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 352.43 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methyl-1,9-bis(oxiran-2-yl)nonan-4-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 87281846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).