4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol

C30H46N2O5 — CID 158318854

IUPAC4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol
SMILESNC1C2CC3CC1CC(O)(C3)C2.O=C1C2CC3CC1CC(O)(C3)C2.ON=C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C10H15NO2.C10H17NO.C10H14O2/c12-10-3-6-1-7(4-10)9(11-13)8(2-6)5-10;2*11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12-13H,1-5H2;6-9,12H,1-5,11H2;6-8,12H,1-5H2/b11-9-;;
InChIKeyGOPDIWFDFVBWKD-WSELPHFCSA-N
MW514.71 g/mol
LogP3.40
Rot. Bonds

About 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol

4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol (PubChem CID 158318854) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol.

Molecular Properties

Compound Name4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol
PubChem CID158318854
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol
SMILESNC1C2CC3CC1CC(O)(C3)C2.O=C1C2CC3CC1CC(O)(C3)C2.ON=C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C10H15NO2.C10H17NO.C10H14O2/c12-10-3-6-1-7(4-10)9(11-13)8(2-6)5-10;2*11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12-13H,1-5H2;6-9,12H,1-5,11H2;6-8,12H,1-5H2/b11-9-;;
InChIKeyGOPDIWFDFVBWKD-WSELPHFCSA-N
XLogP3.40
TPSA136.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol?
The IUPAC name of 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol (CID 158318854) is 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol.
What is the SMILES notation for 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol?
The canonical SMILES for 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol is NC1C2CC3CC1CC(O)(C3)C2.O=C1C2CC3CC1CC(O)(C3)C2.ON=C1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol?
The InChIKey is GOPDIWFDFVBWKD-WSELPHFCSA-N. The full InChI is InChI=1S/C10H15NO2.C10H17NO.C10H14O2/c12-10-3-6-1-7(4-10)9(11-13)8(2-6)5-10;2*11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12-13H,1-5H2;6-9,12H,1-5,11H2;6-8,12H,1-5H2/b11-9-;;.
What are the key properties of 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol?
4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol has a molecular weight of 514.71 g/mol, XLogP of 3.40, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one;4-hydroxyiminoadamantan-1-ol is sourced from PubChem (CID 158318854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).