(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone

C39H35BrN2O3 — CID 59199486

IUPAC(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
SMILESCOc1nc2ccc(C(=O)c3cccc(Br)c3)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C39H35BrN2O3/c1-42(2)22-21-39(44,34-18-10-14-26-11-7-8-17-32(26)34)36(27-12-5-4-6-13-27)33-25-30-23-29(19-20-35(30)41-38(33)45-3)37(43)28-15-9-16-31(40)24-28/h4-20,23-25,36,44H,21-22H2,1-3H3
InChIKeyGHKIUAMFTOBJMT-UHFFFAOYSA-N
MW659.62 g/mol
LogP8.36
Rot. Bonds10

About (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone

(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone (PubChem CID 59199486) has the molecular formula C39H35BrN2O3 and a molecular weight of 659.62 g/mol. Its IUPAC name is (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
PubChem CID59199486
Molecular FormulaC39H35BrN2O3
Molecular Weight659.62 g/mol
Exact Mass658.18
IUPAC Name(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
SMILESCOc1nc2ccc(C(=O)c3cccc(Br)c3)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C39H35BrN2O3/c1-42(2)22-21-39(44,34-18-10-14-26-11-7-8-17-32(26)34)36(27-12-5-4-6-13-27)33-25-30-23-29(19-20-35(30)41-38(33)45-3)37(43)28-15-9-16-31(40)24-28/h4-20,23-25,36,44H,21-22H2,1-3H3
InChIKeyGHKIUAMFTOBJMT-UHFFFAOYSA-N
XLogP8.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone (CID 59199486) is (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone is COc1nc2ccc(C(=O)c3cccc(Br)c3)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone?
The InChIKey is GHKIUAMFTOBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrN2O3/c1-42(2)22-21-39(44,34-18-10-14-26-11-7-8-17-32(26)34)36(27-12-5-4-6-13-27)33-25-30-23-29(19-20-35(30)41-38(33)45-3)37(43)28-15-9-16-31(40)24-28/h4-20,23-25,36,44H,21-22H2,1-3H3.
What are the key properties of (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone?
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone has a molecular weight of 659.62 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone is sourced from PubChem (CID 59199486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).