1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone

C23H30N4O — CID 3219958

IUPAC1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H30N4O/c1-15-2-3-21-20(8-15)24-25-27(21)19-4-6-26(7-5-19)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,8,16-19H,4-7,9-14H2,1H3
InChIKeyOJELQPMNGQAANV-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.12
Rot. Bonds2

About 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone

1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 3219958) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone
PubChem CID3219958
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H30N4O/c1-15-2-3-21-20(8-15)24-25-27(21)19-4-6-26(7-5-19)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,8,16-19H,4-7,9-14H2,1H3
InChIKeyOJELQPMNGQAANV-UHFFFAOYSA-N
XLogP4.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone (CID 3219958) is 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone is Cc1ccc2c(c1)nnn2C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is OJELQPMNGQAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-15-2-3-21-20(8-15)24-25-27(21)19-4-6-26(7-5-19)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,8,16-19H,4-7,9-14H2,1H3.
What are the key properties of 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone?
1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 3219958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).