[1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate

C25H32N6O3 — CID 59337198

IUPAC[1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(OC(=O)NCc2nn[nH]n2)C1)c1ccccc1
InChIInChI=1S/C25H32N6O3/c1-15-16-7-19-9-17(15)10-20(8-16)25(19,18-5-3-2-4-6-18)11-23(32)31-13-21(14-31)34-24(33)26-12-22-27-29-30-28-22/h2-6,15-17,19-21H,7-14H2,1H3,(H,26,33)(H,27,28,29,30)
InChIKeyZJHQVNFXRYKNGM-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.67
Rot. Bonds6

About [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate

[1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate (PubChem CID 59337198) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
PubChem CID59337198
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name[1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(OC(=O)NCc2nn[nH]n2)C1)c1ccccc1
InChIInChI=1S/C25H32N6O3/c1-15-16-7-19-9-17(15)10-20(8-16)25(19,18-5-3-2-4-6-18)11-23(32)31-13-21(14-31)34-24(33)26-12-22-27-29-30-28-22/h2-6,15-17,19-21H,7-14H2,1H3,(H,26,33)(H,27,28,29,30)
InChIKeyZJHQVNFXRYKNGM-UHFFFAOYSA-N
XLogP2.67
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The IUPAC name of [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate (CID 59337198) is [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate.
What is the SMILES notation for [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The canonical SMILES for [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate is CC1C2CC3CC1CC(C2)C3(CC(=O)N1CC(OC(=O)NCc2nn[nH]n2)C1)c1ccccc1.
What is the InChIKey of [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
The InChIKey is ZJHQVNFXRYKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-15-16-7-19-9-17(15)10-20(8-16)25(19,18-5-3-2-4-6-18)11-23(32)31-13-21(14-31)34-24(33)26-12-22-27-29-30-28-22/h2-6,15-17,19-21H,7-14H2,1H3,(H,26,33)(H,27,28,29,30).
What are the key properties of [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate?
[1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate has a molecular weight of 464.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(6-methyl-2-phenyl-2-adamantyl)acetyl]azetidin-3-yl] N-(2H-tetrazol-5-ylmethyl)carbamate is sourced from PubChem (CID 59337198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).