1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C33H42N6O3 — CID 156506633

IUPAC1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1OC
InChIInChI=1S/C33H42N6O3/c1-41-28-10-6-9-27(30(28)42-2)29(31-34-35-36-39(31)12-11-23-7-4-3-5-8-23)37-13-15-38(16-14-37)32(40)33-20-24-17-25(21-33)19-26(18-24)22-33/h3-10,24-26,29H,11-22H2,1-2H3
InChIKeyYOKPZYKQWVSOFN-UHFFFAOYSA-N
MW570.74 g/mol
LogP4.38
Rot. Bonds9

About 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 156506633) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID156506633
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC Name1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1OC
InChIInChI=1S/C33H42N6O3/c1-41-28-10-6-9-27(30(28)42-2)29(31-34-35-36-39(31)12-11-23-7-4-3-5-8-23)37-13-15-38(16-14-37)32(40)33-20-24-17-25(21-33)19-26(18-24)22-33/h3-10,24-26,29H,11-22H2,1-2H3
InChIKeyYOKPZYKQWVSOFN-UHFFFAOYSA-N
XLogP4.38
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 156506633) is 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is COc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1OC.
What is the InChIKey of 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is YOKPZYKQWVSOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-41-28-10-6-9-27(30(28)42-2)29(31-34-35-36-39(31)12-11-23-7-4-3-5-8-23)37-13-15-38(16-14-37)32(40)33-20-24-17-25(21-33)19-26(18-24)22-33/h3-10,24-26,29H,11-22H2,1-2H3.
What are the key properties of 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 570.74 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 156506633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).