1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C21H34N2O — CID 75407812

IUPAC1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(CN2CCCCC2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34N2O/c24-20(21-11-17-8-18(12-21)10-19(9-17)13-21)23-7-4-16(15-23)14-22-5-2-1-3-6-22/h16-19H,1-15H2
InChIKeyXGFUKUALVNQHMV-UHFFFAOYSA-N
MW330.52 g/mol
LogP3.54
Rot. Bonds3

About 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 75407812) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID75407812
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(CN2CCCCC2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34N2O/c24-20(21-11-17-8-18(12-21)10-19(9-17)13-21)23-7-4-16(15-23)14-22-5-2-1-3-6-22/h16-19H,1-15H2
InChIKeyXGFUKUALVNQHMV-UHFFFAOYSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 75407812) is 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(N1CCC(CN2CCCCC2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XGFUKUALVNQHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O/c24-20(21-11-17-8-18(12-21)10-19(9-17)13-21)23-7-4-16(15-23)14-22-5-2-1-3-6-22/h16-19H,1-15H2.
What are the key properties of 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 330.52 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 75407812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).