2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine

C34H35BrN4O — CID 171355418

IUPAC2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2ccc(-c3cc4cc(Br)ccc4nc3OCc3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C34H35BrN4O/c1-37(2)15-16-38-17-19-39(20-18-38)31-12-9-27(10-13-31)32-23-29-22-30(35)11-14-33(29)36-34(32)40-24-25-7-8-26-5-3-4-6-28(26)21-25/h3-14,21-23H,15-20,24H2,1-2H3
InChIKeyFJSFAPPBCHFWGH-UHFFFAOYSA-N
MW595.59 g/mol
LogP7.08
Rot. Bonds8

About 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 171355418) has the molecular formula C34H35BrN4O and a molecular weight of 595.59 g/mol. Its IUPAC name is 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID171355418
Molecular FormulaC34H35BrN4O
Molecular Weight595.59 g/mol
Exact Mass594.20
IUPAC Name2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(c2ccc(-c3cc4cc(Br)ccc4nc3OCc3ccc4ccccc4c3)cc2)CC1
InChIInChI=1S/C34H35BrN4O/c1-37(2)15-16-38-17-19-39(20-18-38)31-12-9-27(10-13-31)32-23-29-22-30(35)11-14-33(29)36-34(32)40-24-25-7-8-26-5-3-4-6-28(26)21-25/h3-14,21-23H,15-20,24H2,1-2H3
InChIKeyFJSFAPPBCHFWGH-UHFFFAOYSA-N
XLogP7.08
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.59
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 171355418) is 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(c2ccc(-c3cc4cc(Br)ccc4nc3OCc3ccc4ccccc4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is FJSFAPPBCHFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN4O/c1-37(2)15-16-38-17-19-39(20-18-38)31-12-9-27(10-13-31)32-23-29-22-30(35)11-14-33(29)36-34(32)40-24-25-7-8-26-5-3-4-6-28(26)21-25/h3-14,21-23H,15-20,24H2,1-2H3.
What are the key properties of 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 595.59 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 171355418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).