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

C24H31N5O — CID 59337348

IUPAC2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnnn2C)C1)c1ccccc1
InChIInChI=1S/C24H31N5O/c1-15-16-8-20-10-17(15)11-21(9-16)24(20,19-6-4-3-5-7-19)12-22(30)29-13-18(14-29)23-25-26-27-28(23)2/h3-7,15-18,20-21H,8-14H2,1-2H3
InChIKeyHYSWJXAXSTXASO-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.17
Rot. Bonds4

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

2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 59337348) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID59337348
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnnn2C)C1)c1ccccc1
InChIInChI=1S/C24H31N5O/c1-15-16-8-20-10-17(15)11-21(9-16)24(20,19-6-4-3-5-7-19)12-22(30)29-13-18(14-29)23-25-26-27-28(23)2/h3-7,15-18,20-21H,8-14H2,1-2H3
InChIKeyHYSWJXAXSTXASO-UHFFFAOYSA-N
XLogP3.17
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 59337348) is 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone is CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(c2nnnn2C)C1)c1ccccc1.
What is the InChIKey of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is HYSWJXAXSTXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-15-16-8-20-10-17(15)11-21(9-16)24(20,19-6-4-3-5-7-19)12-22(30)29-13-18(14-29)23-25-26-27-28(23)2/h3-7,15-18,20-21H,8-14H2,1-2H3.
What are the key properties of 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 405.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 59337348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).