5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C29H28N6O — CID 146279273

IUPAC5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cccnc6)ccc45)CC3)no2)c1C
InChIInChI=1S/C29H28N6O/c1-20-5-3-7-24(21(20)2)29-32-28(33-36-29)19-34-13-15-35(16-14-34)27-10-12-31-26-17-22(8-9-25(26)27)23-6-4-11-30-18-23/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeySRCZFUSTNPINEG-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.29
Rot. Bonds5

About 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 146279273) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID146279273
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cccnc6)ccc45)CC3)no2)c1C
InChIInChI=1S/C29H28N6O/c1-20-5-3-7-24(21(20)2)29-32-28(33-36-29)19-34-13-15-35(16-14-34)27-10-12-31-26-17-22(8-9-25(26)27)23-6-4-11-30-18-23/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeySRCZFUSTNPINEG-UHFFFAOYSA-N
XLogP5.29
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 146279273) is 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cccnc6)ccc45)CC3)no2)c1C.
What is the InChIKey of 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SRCZFUSTNPINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-20-5-3-7-24(21(20)2)29-32-28(33-36-29)19-34-13-15-35(16-14-34)27-10-12-31-26-17-22(8-9-25(26)27)23-6-4-11-30-18-23/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 476.58 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 146279273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).