4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol

C33H33N3O3 — CID 59199488

About 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol

4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 59199488) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

• Compound Name: 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
• PubChem CID: 59199488
• Molecular Formula: C33H33N3O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
• SMILES: COc1nc2ccc(/C=N/O)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
• InChI: InChI=1S/C33H33N3O3/c1-36(2)19-18-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(25-11-5-4-6-12-25)28-21-26-20-23(22-34-38)16-17-30(26)35-32(28)39-3/h4-17,20-22,31,37-38H,18-19H2,1-3H3/b34-22+
• InChIKey: XMCAJYZIJTWANG-PPOKSSTKSA-N
• XLogP: 6.18
• TPSA: 78.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The IUPAC name of 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 59199488) is 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

What is the SMILES notation for 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The canonical SMILES for 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1nc2ccc(/C=N/O)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.

What is the InChIKey of 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The InChIKey is XMCAJYZIJTWANG-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-36(2)19-18-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(25-11-5-4-6-12-25)28-21-26-20-23(22-34-38)16-17-30(26)35-32(28)39-3/h4-17,20-22,31,37-38H,18-19H2,1-3H3/b34-22+.

What are the key properties of 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?

4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 519.65 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 59199488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).