7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline

C32H33N3O2S — CID 89428954

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline
SMILES[2H]C([2H])(Oc1ccc2ccc(OCc3ccccc3)nc2c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C32H33N3O2S/c1-2-7-25(8-3-1)24-37-32-14-12-26-11-13-27(23-29(26)33-32)36-21-5-4-16-34-17-19-35(20-18-34)30-9-6-10-31-28(30)15-22-38-31/h1-3,6-15,22-23H,4-5,16-21,24H2/i4D2,5D2,16D2,21D2
InChIKeyGXQCLFFWXDPSPS-BXYOPUCRSA-N
MW531.75 g/mol
LogP7.01
Rot. Bonds10

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline (PubChem CID 89428954) has the molecular formula C32H33N3O2S and a molecular weight of 531.75 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline
PubChem CID89428954
Molecular FormulaC32H33N3O2S
Molecular Weight531.75 g/mol
Exact Mass531.28
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline
SMILES[2H]C([2H])(Oc1ccc2ccc(OCc3ccccc3)nc2c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C32H33N3O2S/c1-2-7-25(8-3-1)24-37-32-14-12-26-11-13-27(23-29(26)33-32)36-21-5-4-16-34-17-19-35(20-18-34)30-9-6-10-31-28(30)15-22-38-31/h1-3,6-15,22-23H,4-5,16-21,24H2/i4D2,5D2,16D2,21D2
InChIKeyGXQCLFFWXDPSPS-BXYOPUCRSA-N
XLogP7.01
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline (CID 89428954) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline is [2H]C([2H])(Oc1ccc2ccc(OCc3ccccc3)nc2c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline?
The InChIKey is GXQCLFFWXDPSPS-BXYOPUCRSA-N. The full InChI is InChI=1S/C32H33N3O2S/c1-2-7-25(8-3-1)24-37-32-14-12-26-11-13-27(23-29(26)33-32)36-21-5-4-16-34-17-19-35(20-18-34)30-9-6-10-31-28(30)15-22-38-31/h1-3,6-15,22-23H,4-5,16-21,24H2/i4D2,5D2,16D2,21D2.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline has a molecular weight of 531.75 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-2-phenylmethoxyquinoline is sourced from PubChem (CID 89428954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).