2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone

C27H47NO — CID 3313801

IUPAC2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone
SMILESCC1(C)N(C(=O)CC23CC4CC(CC(C4)C2)C3)C(C)(C)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C27H47NO/c1-22(2)23(3,4)25(7,8)28(26(9,10)24(22,5)6)21(29)17-27-14-18-11-19(15-27)13-20(12-18)16-27/h18-20H,11-17H2,1-10H3
InChIKeyGCFITOOEGOKKAH-UHFFFAOYSA-N
MW401.68 g/mol
LogP7.07
Rot. Bonds2

About 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone

2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone (PubChem CID 3313801) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone
PubChem CID3313801
Molecular FormulaC27H47NO
Molecular Weight401.68 g/mol
Exact Mass401.37
IUPAC Name2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone
SMILESCC1(C)N(C(=O)CC23CC4CC(CC(C4)C2)C3)C(C)(C)C(C)(C)C(C)(C)C1(C)C
InChIInChI=1S/C27H47NO/c1-22(2)23(3,4)25(7,8)28(26(9,10)24(22,5)6)21(29)17-27-14-18-11-19(15-27)13-20(12-18)16-27/h18-20H,11-17H2,1-10H3
InChIKeyGCFITOOEGOKKAH-UHFFFAOYSA-N
XLogP7.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
2-(1-adamantyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966017
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride
CID 120659927
1-(1-adamantyl)nonan-2-one
CID 114966533
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
1-(1-adamantyl)hexan-2-one
CID 12619335
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone (CID 3313801) is 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone is CC1(C)N(C(=O)CC23CC4CC(CC(C4)C2)C3)C(C)(C)C(C)(C)C(C)(C)C1(C)C.
What is the InChIKey of 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone?
The InChIKey is GCFITOOEGOKKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO/c1-22(2)23(3,4)25(7,8)28(26(9,10)24(22,5)6)21(29)17-27-14-18-11-19(15-27)13-20(12-18)16-27/h18-20H,11-17H2,1-10H3.
What are the key properties of 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone?
2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone has a molecular weight of 401.68 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(2,2,3,3,4,4,5,5,6,6-decamethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3313801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).