1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C33H33ClN2O3 — CID 71516168

IUPAC1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1cc2cc(C(c3ccccc3)C(O)(CCN(C)C)c3cccc4ccccc34)c(Cl)nc2cc1OC
InChIInChI=1S/C33H33ClN2O3/c1-36(2)18-17-33(37,27-16-10-14-22-11-8-9-15-25(22)27)31(23-12-6-5-7-13-23)26-19-24-20-29(38-3)30(39-4)21-28(24)35-32(26)34/h5-16,19-21,31,37H,17-18H2,1-4H3
InChIKeyGWYXJEIJAJGERZ-UHFFFAOYSA-N
MW541.09 g/mol
LogP7.03
Rot. Bonds9

About 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 71516168) has the molecular formula C33H33ClN2O3 and a molecular weight of 541.09 g/mol. Its IUPAC name is 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID71516168
Molecular FormulaC33H33ClN2O3
Molecular Weight541.09 g/mol
Exact Mass540.22
IUPAC Name1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1cc2cc(C(c3ccccc3)C(O)(CCN(C)C)c3cccc4ccccc34)c(Cl)nc2cc1OC
InChIInChI=1S/C33H33ClN2O3/c1-36(2)18-17-33(37,27-16-10-14-22-11-8-9-15-25(22)27)31(23-12-6-5-7-13-23)26-19-24-20-29(38-3)30(39-4)21-28(24)35-32(26)34/h5-16,19-21,31,37H,17-18H2,1-4H3
InChIKeyGWYXJEIJAJGERZ-UHFFFAOYSA-N
XLogP7.03
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 71516168) is 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1cc2cc(C(c3ccccc3)C(O)(CCN(C)C)c3cccc4ccccc34)c(Cl)nc2cc1OC.
What is the InChIKey of 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is GWYXJEIJAJGERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O3/c1-36(2)18-17-33(37,27-16-10-14-22-11-8-9-15-25(22)27)31(23-12-6-5-7-13-23)26-19-24-20-29(38-3)30(39-4)21-28(24)35-32(26)34/h5-16,19-21,31,37H,17-18H2,1-4H3.
What are the key properties of 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?
1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 541.09 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 71516168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).