N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

C23H17ClN6O2 — CID 134178534

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12
InChIInChI=1S/C23H17ClN6O2/c24-17-10-16-7-13(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/h1-8,10,12H,9,11H2,(H2,25,26)(H,28,31)
InChIKeyAACZHUCCAHCXNO-UHFFFAOYSA-N
MW444.88 g/mol
LogP3.92
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 134178534) has the molecular formula C23H17ClN6O2 and a molecular weight of 444.88 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID134178534
Molecular FormulaC23H17ClN6O2
Molecular Weight444.88 g/mol
Exact Mass444.11
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12
InChIInChI=1S/C23H17ClN6O2/c24-17-10-16-7-13(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/h1-8,10,12H,9,11H2,(H2,25,26)(H,28,31)
InChIKeyAACZHUCCAHCXNO-UHFFFAOYSA-N
XLogP3.92
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 134178534) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is Nc1nccc2cc(CNC(=O)c3nnc(Cc4ccc5ncc(Cl)cc5c4)o3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is AACZHUCCAHCXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O2/c24-17-10-16-7-13(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/h1-8,10,12H,9,11H2,(H2,25,26)(H,28,31).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 134178534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).