2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone

C21H27N3O — CID 166263083

IUPAC2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
SMILESO=C(CC1C2CC3CC(C2)CC1C3)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C21H27N3O/c25-21(9-17-14-4-12-3-13(6-14)7-15(17)5-12)24-16-1-2-20(24)18-10-22-11-23-19(18)8-16/h10-17,20H,1-9H2
InChIKeyRWXBRDYCMBBGBG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.53
Rot. Bonds2

About 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone

2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone (PubChem CID 166263083) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
PubChem CID166263083
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
SMILESO=C(CC1C2CC3CC(C2)CC1C3)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C21H27N3O/c25-21(9-17-14-4-12-3-13(6-14)7-15(17)5-12)24-16-1-2-20(24)18-10-22-11-23-19(18)8-16/h10-17,20H,1-9H2
InChIKeyRWXBRDYCMBBGBG-UHFFFAOYSA-N
XLogP3.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
The IUPAC name of 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone (CID 166263083) is 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone.
What is the SMILES notation for 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
The canonical SMILES for 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone is O=C(CC1C2CC3CC(C2)CC1C3)N1C2CCC1c1cncnc1C2.
What is the InChIKey of 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
The InChIKey is RWXBRDYCMBBGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c25-21(9-17-14-4-12-3-13(6-14)7-15(17)5-12)24-16-1-2-20(24)18-10-22-11-23-19(18)8-16/h10-17,20H,1-9H2.
What are the key properties of 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone has a molecular weight of 337.47 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone is sourced from PubChem (CID 166263083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).