N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile

C43H34Cl3N9O4 — CID 157163198

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile (PubChem CID 157163198) has the molecular formula C43H34Cl3N9O4 and a molecular weight of 847.16 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile
• PubChem CID: 157163198
• Molecular Formula: C43H34Cl3N9O4
• Molecular Weight: 847.16 g/mol
• Exact Mass: 845.18
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile
• SMILES: Cc1cc(N)nc(C)c1CNC(=O)c1noc(Cc2ccc3ncc(Cl)cc3c2)n1.N#CCc1ccc2ncc(Cl)cc2c1.O=C(O)Cc1ccc2ncc(Cl)cc2c1
• InChI: InChI=1S/C21H19ClN6O2.C11H7ClN2.C11H8ClNO2/c1-11-5-18(23)26-12(2)16(11)10-25-21(29)20-27-19(30-28-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17;12-10-6-9-5-8(3-4-13)1-2-11(9)14-7-10;12-9-5-8-3-7(4-11(14)15)1-2-10(8)13-6-9/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29);1-2,5-7H,3H2;1-3,5-6H,4H2,(H,14,15)
• InChIKey: AMPLWGXANMWPNH-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 206.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.16
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile (CID 157163198) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile is Cc1cc(N)nc(C)c1CNC(=O)c1noc(Cc2ccc3ncc(Cl)cc3c2)n1.N#CCc1ccc2ncc(Cl)cc2c1.O=C(O)Cc1ccc2ncc(Cl)cc2c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile?

The InChIKey is AMPLWGXANMWPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2.C11H7ClN2.C11H8ClNO2/c1-11-5-18(23)26-12(2)16(11)10-25-21(29)20-27-19(30-28-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17;12-10-6-9-5-8(3-4-13)1-2-11(9)14-7-10;12-9-5-8-3-7(4-11(14)15)1-2-10(8)13-6-9/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29);1-2,5-7H,3H2;1-3,5-6H,4H2,(H,14,15).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile has a molecular weight of 847.16 g/mol, XLogP of 8.86, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;2-(3-chloroquinolin-6-yl)acetic acid;2-(3-chloroquinolin-6-yl)acetonitrile is sourced from PubChem (CID 157163198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).