2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone

C23H29N5O — CID 59337341

IUPAC2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nn[nH]n2)C1)c1ccccc1
InChIInChI=1S/C23H29N5O/c1-14-15-7-19-9-16(14)10-20(8-15)23(19,18-5-3-2-4-6-18)11-21(29)28-12-17(13-28)22-24-26-27-25-22/h2-6,14-17,19-20H,7-13H2,1H3,(H,24,25,26,27)
InChIKeyDQNDFRCVCGSINH-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.16
Rot. Bonds4

About 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone

2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59337341) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59337341
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nn[nH]n2)C1)c1ccccc1
InChIInChI=1S/C23H29N5O/c1-14-15-7-19-9-16(14)10-20(8-15)23(19,18-5-3-2-4-6-18)11-21(29)28-12-17(13-28)22-24-26-27-25-22/h2-6,14-17,19-20H,7-13H2,1H3,(H,24,25,26,27)
InChIKeyDQNDFRCVCGSINH-UHFFFAOYSA-N
XLogP3.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone (CID 59337341) is 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone is CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nn[nH]n2)C1)c1ccccc1.
What is the InChIKey of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is DQNDFRCVCGSINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-14-15-7-19-9-16(14)10-20(8-15)23(19,18-5-3-2-4-6-18)11-21(29)28-12-17(13-28)22-24-26-27-25-22/h2-6,14-17,19-20H,7-13H2,1H3,(H,24,25,26,27).
What are the key properties of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone?
2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 391.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59337341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).