1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol

C26H30N6O2 — CID 122180623

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIInChI=1S/C26H30N6O2/c1-34-26-7-3-2-6-25(26)31-15-13-30(14-16-31)18-22(33)10-12-32-19-24(28-29-32)21-8-9-23-20(17-21)5-4-11-27-23/h2-9,11,17,19,22,33H,10,12-16,18H2,1H3
InChIKeyJREWRGYSZHHIJM-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.08
Rot. Bonds8

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol

1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol (PubChem CID 122180623) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol
PubChem CID122180623
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1
InChIInChI=1S/C26H30N6O2/c1-34-26-7-3-2-6-25(26)31-15-13-30(14-16-31)18-22(33)10-12-32-19-24(28-29-32)21-8-9-23-20(17-21)5-4-11-27-23/h2-9,11,17,19,22,33H,10,12-16,18H2,1H3
InChIKeyJREWRGYSZHHIJM-UHFFFAOYSA-N
XLogP3.08
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol (CID 122180623) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol is COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ncccc4c3)nn2)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
The InChIKey is JREWRGYSZHHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-34-26-7-3-2-6-25(26)31-15-13-30(14-16-31)18-22(33)10-12-32-19-24(28-29-32)21-8-9-23-20(17-21)5-4-11-27-23/h2-9,11,17,19,22,33H,10,12-16,18H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol has a molecular weight of 458.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol is sourced from PubChem (CID 122180623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).