[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate

C25H35NO4 — CID 90164696

IUPAC[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1C(=O)N(C34CC5CC(CC(C5)C3)C4)C(=O)C21
InChIInChI=1S/C25H35NO4/c1-4-24(2,3)23(29)30-18-9-16-8-17(18)20-19(16)21(27)26(22(20)28)25-10-13-5-14(11-25)7-15(6-13)12-25/h13-20H,4-12H2,1-3H3
InChIKeyNHWVTMIDPFRDAS-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.94
Rot. Bonds4

About [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate

[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate (PubChem CID 90164696) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
PubChem CID90164696
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1C1C(=O)N(C34CC5CC(CC(C5)C3)C4)C(=O)C21
InChIInChI=1S/C25H35NO4/c1-4-24(2,3)23(29)30-18-9-16-8-17(18)20-19(16)21(27)26(22(20)28)25-10-13-5-14(11-25)7-15(6-13)12-25/h13-20H,4-12H2,1-3H3
InChIKeyNHWVTMIDPFRDAS-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate (CID 90164696) is [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1C1C(=O)N(C34CC5CC(CC(C5)C3)C4)C(=O)C21.
What is the InChIKey of [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
The InChIKey is NHWVTMIDPFRDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-4-24(2,3)23(29)30-18-9-16-8-17(18)20-19(16)21(27)26(22(20)28)25-10-13-5-14(11-25)7-15(6-13)12-25/h13-20H,4-12H2,1-3H3.
What are the key properties of [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate?
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate has a molecular weight of 413.56 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90164696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).