1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone

C23H29N5O — CID 46989611

IUPAC1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(n2cc(-c3cccnc3)nn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N5O/c29-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-6-3-20(4-7-27)28-15-21(25-26-28)19-2-1-5-24-14-19/h1-2,5,14-18,20H,3-4,6-13H2
InChIKeyWIPNLNRRVAACBH-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.72
Rot. Bonds3

About 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone

1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46989611) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone
PubChem CID46989611
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(n2cc(-c3cccnc3)nn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29N5O/c29-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-6-3-20(4-7-27)28-15-21(25-26-28)19-2-1-5-24-14-19/h1-2,5,14-18,20H,3-4,6-13H2
InChIKeyWIPNLNRRVAACBH-UHFFFAOYSA-N
XLogP3.72
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,3-Diphenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10048004
[4-(4,4-Diphenyl-butyryl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10433272
N-methyl-N-[(1-methylpyrrol-2-yl)methyl]adamantane-1-carboxamide
CID 23583191
N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819697
2-(1-adamantyl)-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 57576960
N-Methyl-N-(2-(pyridin-2-yl)ethyl)adamantane-1-carboxamide
CID 57576967
VU0469650
CID 73755207
((3S,4S)-3-((4-(allyl(pyridin-3-yl)amino)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)(cyclohexyl)methanone
CID 505873
2,2-Diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 1131733
4-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isopropyl-N-methylcyclohex-3-enecarboxamide
CID 44447971
N-(2-phenylphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
CID 44819696
N-[1,1a(2)-Biphenyl]-2-yl-4-(3-pyridinyl)-1H-1,2,3-triazole-1-nonanamide
CID 44819698

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone (CID 46989611) is 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone is O=C(N1CCC(n2cc(-c3cccnc3)nn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is WIPNLNRRVAACBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c29-22(23-11-16-8-17(12-23)10-18(9-16)13-23)27-6-3-20(4-7-27)28-15-21(25-26-28)19-2-1-5-24-14-19/h1-2,5,14-18,20H,3-4,6-13H2.
What are the key properties of 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone?
1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 391.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46989611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).