benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C26H30N4O3 — CID 20755106

IUPACbenzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCOc1ccccc1-c1nnc(C23CCC(NC(=O)OCc4ccccc4)(CC2)CC3)n1C
InChIInChI=1S/C26H30N4O3/c1-30-22(20-10-6-7-11-21(20)32-2)28-29-23(30)25-12-15-26(16-13-25,17-14-25)27-24(31)33-18-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3,(H,27,31)
InChIKeyKGHPHGQIPCANFB-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.76
Rot. Bonds6

About benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate

benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 20755106) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID20755106
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namebenzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCOc1ccccc1-c1nnc(C23CCC(NC(=O)OCc4ccccc4)(CC2)CC3)n1C
InChIInChI=1S/C26H30N4O3/c1-30-22(20-10-6-7-11-21(20)32-2)28-29-23(30)25-12-15-26(16-13-25,17-14-25)27-24(31)33-18-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3,(H,27,31)
InChIKeyKGHPHGQIPCANFB-UHFFFAOYSA-N
XLogP4.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 20755106) is benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate is COc1ccccc1-c1nnc(C23CCC(NC(=O)OCc4ccccc4)(CC2)CC3)n1C.
What is the InChIKey of benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is KGHPHGQIPCANFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-30-22(20-10-6-7-11-21(20)32-2)28-29-23(30)25-12-15-26(16-13-25,17-14-25)27-24(31)33-18-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3,(H,27,31).
What are the key properties of benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 20755106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).