N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide

C26H26N4O2 — CID 98076082

IUPACN-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1
InChIInChI=1S/C26H26N4O2/c1-17-6-2-4-8-21(17)24(31)28-16-18-10-12-20(13-11-18)25-29-30-26(32-25)23-22-9-5-3-7-19(22)14-15-27-23/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,28,31)
InChIKeyTVLWWUNVTNAYSW-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.30
Rot. Bonds5

About N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide

N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide (PubChem CID 98076082) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide
PubChem CID98076082
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1
InChIInChI=1S/C26H26N4O2/c1-17-6-2-4-8-21(17)24(31)28-16-18-10-12-20(13-11-18)25-29-30-26(32-25)23-22-9-5-3-7-19(22)14-15-27-23/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,28,31)
InChIKeyTVLWWUNVTNAYSW-UHFFFAOYSA-N
XLogP5.30
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide (CID 98076082) is N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCC1CCC(c2nnc(-c3nccc4ccccc34)o2)CC1.
What is the InChIKey of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide?
The InChIKey is TVLWWUNVTNAYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-17-6-2-4-8-21(17)24(31)28-16-18-10-12-20(13-11-18)25-29-30-26(32-25)23-22-9-5-3-7-19(22)14-15-27-23/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,28,31).
What are the key properties of N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide?
N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide has a molecular weight of 426.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 98076082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).