bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid

C72H56Cl3N15O7 — CID 158432275

About bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid

bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 158432275) has the molecular formula C72H56Cl3N15O7 and a molecular weight of 1349.70 g/mol. Its IUPAC name is bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• PubChem CID: 158432275
• Molecular Formula: C72H56Cl3N15O7
• Molecular Weight: 1349.70 g/mol
• Exact Mass: 1347.36
• IUPAC Name: bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• SMILES: NCc1ccc2onc(N)c2c1.Nc1noc2cc(CNC(=O)c3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)ccc12.Nc1noc2cc(CNC(=O)c3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)ccc12.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
• InChI: InChI=1S/2C24H18ClN5O2.C16H11ClN2O2.C8H9N3O/c2*25-18-10-17-7-14(2-4-21(17)28-13-18)8-19-11-16(5-6-27-19)24(31)29-12-15-1-3-20-22(9-15)32-30-23(20)26;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;9-4-5-1-2-7-6(3-5)8(10)11-12-7/h2*1-7,9-11,13H,8,12H2,(H2,26,30)(H,29,31);1-5,7-9H,6H2,(H,20,21);1-3H,4,9H2,(H2,10,11)
• InChIKey: HBULQKOQPYYJAG-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 355.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.70
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The IUPAC name of bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid (CID 158432275) is bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

What is the SMILES notation for bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The canonical SMILES for bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid is NCc1ccc2onc(N)c2c1.Nc1noc2cc(CNC(=O)c3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)ccc12.Nc1noc2cc(CNC(=O)c3ccnc(Cc4ccc5ncc(Cl)cc5c4)c3)ccc12.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.

What is the InChIKey of bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The InChIKey is HBULQKOQPYYJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18ClN5O2.C16H11ClN2O2.C8H9N3O/c2*25-18-10-17-7-14(2-4-21(17)28-13-18)8-19-11-16(5-6-27-19)24(31)29-12-15-1-3-20-22(9-15)32-30-23(20)26;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;9-4-5-1-2-7-6(3-5)8(10)11-12-7/h2*1-7,9-11,13H,8,12H2,(H2,26,30)(H,29,31);1-5,7-9H,6H2,(H,20,21);1-3H,4,9H2,(H2,10,11).

What are the key properties of bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 1349.70 g/mol, XLogP of 13.50, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158432275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).