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

C35H39N3O2 — CID 59199467

IUPAC4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(CN(C)C)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H39N3O2/c1-37(2)21-20-35(39,31-17-11-15-26-12-9-10-16-29(26)31)33(27-13-7-6-8-14-27)30-23-28-22-25(24-38(3)4)18-19-32(28)36-34(30)40-5/h6-19,22-23,33,39H,20-21,24H2,1-5H3
InChIKeyOSPFBGLZXMYKEF-UHFFFAOYSA-N
MW533.72 g/mol
LogP6.43
Rot. Bonds10

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

4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 59199467) has the molecular formula C35H39N3O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID59199467
Molecular FormulaC35H39N3O2
Molecular Weight533.72 g/mol
Exact Mass533.30
IUPAC Name4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(CN(C)C)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H39N3O2/c1-37(2)21-20-35(39,31-17-11-15-26-12-9-10-16-29(26)31)33(27-13-7-6-8-14-27)30-23-28-22-25(24-38(3)4)18-19-32(28)36-34(30)40-5/h6-19,22-23,33,39H,20-21,24H2,1-5H3
InChIKeyOSPFBGLZXMYKEF-UHFFFAOYSA-N
XLogP6.43
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 59199467) is 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1nc2ccc(CN(C)C)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is OSPFBGLZXMYKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O2/c1-37(2)21-20-35(39,31-17-11-15-26-12-9-10-16-29(26)31)33(27-13-7-6-8-14-27)30-23-28-22-25(24-38(3)4)18-19-32(28)36-34(30)40-5/h6-19,22-23,33,39H,20-21,24H2,1-5H3.
What are the key properties of 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 533.72 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[6-[(dimethylamino)methyl]-2-methoxyquinolin-3-yl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 59199467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).