8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C21H20N4O5 — CID 10201481

IUPAC8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)C(=O)N1CC2CC1C1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIInChI=1S/C21H20N4O5/c1-11(2)19(26)22-10-12-9-17(22)18-20(27)24(21(28)23(12)18)15-7-8-16(25(29)30)14-6-4-3-5-13(14)15/h3-8,11-12,17-18H,9-10H2,1-2H3
InChIKeyUPXUKAIQIBUDPJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.52
Rot. Bonds3

About 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 10201481) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID10201481
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)C(=O)N1CC2CC1C1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIInChI=1S/C21H20N4O5/c1-11(2)19(26)22-10-12-9-17(22)18-20(27)24(21(28)23(12)18)15-7-8-16(25(29)30)14-6-4-3-5-13(14)15/h3-8,11-12,17-18H,9-10H2,1-2H3
InChIKeyUPXUKAIQIBUDPJ-UHFFFAOYSA-N
XLogP2.52
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 10201481) is 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)C(=O)N1CC2CC1C1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21.
What is the InChIKey of 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UPXUKAIQIBUDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-11(2)19(26)22-10-12-9-17(22)18-20(27)24(21(28)23(12)18)15-7-8-16(25(29)30)14-6-4-3-5-13(14)15/h3-8,11-12,17-18H,9-10H2,1-2H3.
What are the key properties of 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 408.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 10201481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).