4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol

C32H33N3O3 — CID 127028921

IUPAC4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol
SMILESCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccccc1
InChIInChI=1S/C32H33N3O3/c1-35(2)19-18-32(36,24-14-6-5-7-15-24)29(25-20-22-12-8-10-16-27(22)33-30(25)37-3)26-21-23-13-9-11-17-28(23)34-31(26)38-4/h5-17,20-21,29,36H,18-19H2,1-4H3
InChIKeyQXQOBCBJOCQFRK-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.77
Rot. Bonds9

About 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol

4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol (PubChem CID 127028921) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol
PubChem CID127028921
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol
SMILESCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccccc1
InChIInChI=1S/C32H33N3O3/c1-35(2)19-18-32(36,24-14-6-5-7-15-24)29(25-20-22-12-8-10-16-27(22)33-30(25)37-3)26-21-23-13-9-11-17-28(23)34-31(26)38-4/h5-17,20-21,29,36H,18-19H2,1-4H3
InChIKeyQXQOBCBJOCQFRK-UHFFFAOYSA-N
XLogP5.77
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol (CID 127028921) is 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol is COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccccc1.
What is the InChIKey of 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol?
The InChIKey is QXQOBCBJOCQFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-35(2)19-18-32(36,24-14-6-5-7-15-24)29(25-20-22-12-8-10-16-27(22)33-30(25)37-3)26-21-23-13-9-11-17-28(23)34-31(26)38-4/h5-17,20-21,29,36H,18-19H2,1-4H3.
What are the key properties of 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol?
4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol has a molecular weight of 507.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)-2-phenylbutan-2-ol is sourced from PubChem (CID 127028921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).