2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

C24H30N4O — CID 121150012

IUPAC2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C24H30N4O/c29-23(14-24-11-17-8-18(12-24)10-19(9-17)13-24)27-7-6-21(15-27)28-16-22(25-26-28)20-4-2-1-3-5-20/h1-5,16-19,21H,6-15H2
InChIKeyZVLLXLQLNQOSHJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.32
Rot. Bonds4

About 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 121150012) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID121150012
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C24H30N4O/c29-23(14-24-11-17-8-18(12-24)10-19(9-17)13-24)27-7-6-21(15-27)28-16-22(25-26-28)20-4-2-1-3-5-20/h1-5,16-19,21H,6-15H2
InChIKeyZVLLXLQLNQOSHJ-UHFFFAOYSA-N
XLogP4.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986731
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (CID 121150012) is 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZVLLXLQLNQOSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c29-23(14-24-11-17-8-18(12-24)10-19(9-17)13-24)27-7-6-21(15-27)28-16-22(25-26-28)20-4-2-1-3-5-20/h1-5,16-19,21H,6-15H2.
What are the key properties of 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 390.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121150012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).