bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride

C71H58Cl4N18O7 — CID 158142453

IUPACbis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1.Cl.NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12.Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12
InChIInChI=1S/2C23H17ClN6O2.C15H12ClN3O3.C10H11N3.ClH/c2*24-17-10-16-7-13(2-4-19(16)27-12-17)9-20-29-30-23(32-20)22(31)28-11-14-1-3-18-15(8-14)5-6-26-21(18)25;1-2-21-15(20)14-19-18-13(22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;/h2*1-8,10,12H,9,11H2,(H2,25,26)(H,28,31);3-5,7-8H,2,6H2,1H3;1-5H,6,11H2,(H2,12,13);1H
InChIKeyKBHMHUPYOGCUIG-UHFFFAOYSA-N
MW1417.18 g/mol
LogP12.58
Rot. Bonds15

About bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride

bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride (PubChem CID 158142453) has the molecular formula C71H58Cl4N18O7 and a molecular weight of 1417.18 g/mol. Its IUPAC name is bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride
PubChem CID158142453
Molecular FormulaC71H58Cl4N18O7
Molecular Weight1417.18 g/mol
Exact Mass1414.35
IUPAC Namebis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1.Cl.NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12.Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12
InChIInChI=1S/2C23H17ClN6O2.C15H12ClN3O3.C10H11N3.ClH/c2*24-17-10-16-7-13(2-4-19(16)27-12-17)9-20-29-30-23(32-20)22(31)28-11-14-1-3-18-15(8-14)5-6-26-21(18)25;1-2-21-15(20)14-19-18-13(22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;/h2*1-8,10,12H,9,11H2,(H2,25,26)(H,28,31);3-5,7-8H,2,6H2,1H3;1-5H,6,11H2,(H2,12,13);1H
InChIKeyKBHMHUPYOGCUIG-UHFFFAOYSA-N
XLogP12.58
TPSA382.68 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001417.18
LogP ≤ 512.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride 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 bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride?
The IUPAC name of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride (CID 158142453) is bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride.
What is the SMILES notation for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride?
The canonical SMILES for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride is CCOC(=O)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1.Cl.NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12.Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12.
What is the InChIKey of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride?
The InChIKey is KBHMHUPYOGCUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17ClN6O2.C15H12ClN3O3.C10H11N3.ClH/c2*24-17-10-16-7-13(2-4-19(16)27-12-17)9-20-29-30-23(32-20)22(31)28-11-14-1-3-18-15(8-14)5-6-26-21(18)25;1-2-21-15(20)14-19-18-13(22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;/h2*1-8,10,12H,9,11H2,(H2,25,26)(H,28,31);3-5,7-8H,2,6H2,1H3;1-5H,6,11H2,(H2,12,13);1H.
What are the key properties of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride?
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride has a molecular weight of 1417.18 g/mol, XLogP of 12.58, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide);6-(aminomethyl)isoquinolin-1-amine;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxylate;hydrochloride is sourced from PubChem (CID 158142453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).