2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

C23H31N5O2 — CID 71128625

IUPAC2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnc(C2CN(C(=O)CC3(C4C=CC=CC4)C4CC5CC3CC(C4)C5O)C2)n1
InChIInChI=1S/C23H31N5O2/c1-27-25-22(24-26-27)16-12-28(13-16)20(29)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)30/h2-5,14-19,21,30H,6-13H2,1H3
InChIKeySCAVQUMAESFODY-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.07
Rot. Bonds4

About 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone

2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 71128625) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID71128625
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
SMILESCn1nnc(C2CN(C(=O)CC3(C4C=CC=CC4)C4CC5CC3CC(C4)C5O)C2)n1
InChIInChI=1S/C23H31N5O2/c1-27-25-22(24-26-27)16-12-28(13-16)20(29)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)30/h2-5,14-19,21,30H,6-13H2,1H3
InChIKeySCAVQUMAESFODY-UHFFFAOYSA-N
XLogP2.07
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone (CID 71128625) is 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is Cn1nnc(C2CN(C(=O)CC3(C4C=CC=CC4)C4CC5CC3CC(C4)C5O)C2)n1.
What is the InChIKey of 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is SCAVQUMAESFODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-27-25-22(24-26-27)16-12-28(13-16)20(29)11-23(17-5-3-2-4-6-17)18-7-14-8-19(23)10-15(9-18)21(14)30/h2-5,14-19,21,30H,6-13H2,1H3.
What are the key properties of 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone?
2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexa-2,4-dien-1-yl-6-hydroxy-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 71128625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).