5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol

C44H36N6O3 — CID 146475009

About 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol

5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol (PubChem CID 146475009) has the molecular formula C44H36N6O3 and a molecular weight of 696.81 g/mol. Its IUPAC name is 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol
• PubChem CID: 146475009
• Molecular Formula: C44H36N6O3
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.28
• IUPAC Name: 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol
• SMILES: COc1cccc(NC(c2ccc(-c3cc(C(Nc4ncccc4C)c4ccccc4)c(O)c4ncccc34)cc2)c2ccc3cccnc3c2O)n1
• InChI: InChI=1S/C44H36N6O3/c1-27-10-7-25-47-44(27)50-39(29-11-4-3-5-12-29)35-26-34(32-14-9-24-46-41(32)43(35)52)28-17-19-31(20-18-28)38(49-36-15-6-16-37(48-36)53-2)33-22-21-30-13-8-23-45-40(30)42(33)51/h3-26,38-39,51-52H,1-2H3,(H,47,50)(H,48,49)
• InChIKey: AEZVNFSNSDNTRK-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 125.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol?

The IUPAC name of 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol (CID 146475009) is 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol.

What is the SMILES notation for 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol?

The canonical SMILES for 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol is COc1cccc(NC(c2ccc(-c3cc(C(Nc4ncccc4C)c4ccccc4)c(O)c4ncccc34)cc2)c2ccc3cccnc3c2O)n1.

What is the InChIKey of 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol?

The InChIKey is AEZVNFSNSDNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O3/c1-27-10-7-25-47-44(27)50-39(29-11-4-3-5-12-29)35-26-34(32-14-9-24-46-41(32)43(35)52)28-17-19-31(20-18-28)38(49-36-15-6-16-37(48-36)53-2)33-22-21-30-13-8-23-45-40(30)42(33)51/h3-26,38-39,51-52H,1-2H3,(H,47,50)(H,48,49).

What are the key properties of 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol?

5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol has a molecular weight of 696.81 g/mol, XLogP of 9.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]-7-[[(3-methyl-2-pyridinyl)amino]-phenylmethyl]quinolin-8-ol is sourced from PubChem (CID 146475009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).