1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone

C21H34N2O2 — CID 131693529

IUPAC1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCN(C)CC1CCC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC1
InChIInChI=1S/C21H34N2O2/c1-22(2)11-15-3-4-21(25-12-15)13-23(14-21)19(24)20-8-16-5-17(9-20)7-18(6-16)10-20/h15-18H,3-14H2,1-2H3
InChIKeyQYKIGRUOSMVAPG-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.77
Rot. Bonds3

About 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone

1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 131693529) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID131693529
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCN(C)CC1CCC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC1
InChIInChI=1S/C21H34N2O2/c1-22(2)11-15-3-4-21(25-12-15)13-23(14-21)19(24)20-8-16-5-17(9-20)7-18(6-16)10-20/h15-18H,3-14H2,1-2H3
InChIKeyQYKIGRUOSMVAPG-UHFFFAOYSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone (CID 131693529) is 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone is CN(C)CC1CCC2(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)OC1.
What is the InChIKey of 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is QYKIGRUOSMVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-22(2)11-15-3-4-21(25-12-15)13-23(14-21)19(24)20-8-16-5-17(9-20)7-18(6-16)10-20/h15-18H,3-14H2,1-2H3.
What are the key properties of 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone?
1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 346.52 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 131693529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).