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

C33H33N3O3 — CID 59199488

IUPAC4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(/C=N/O)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=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+
InChIKeyXMCAJYZIJTWANG-PPOKSSTKSA-N
MW519.65 g/mol
LogP6.18
Rot. Bonds9

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 Name4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID59199488
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Name4-(dimethylamino)-1-[6-[(E)-hydroxyiminomethyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(/C=N/O)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=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+
InChIKeyXMCAJYZIJTWANG-PPOKSSTKSA-N
XLogP6.18
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).