7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline

C33H35N3O3S — CID 71510281

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline
SMILESc1ccc(COCOc2ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc3n2)cc1
InChIInChI=1S/C33H35N3O3S/c1-2-7-26(8-3-1)24-37-25-39-33-14-12-27-11-13-28(23-30(27)34-33)38-21-5-4-16-35-17-19-36(20-18-35)31-9-6-10-32-29(31)15-22-40-32/h1-3,6-15,22-23H,4-5,16-21,24-25H2
InChIKeyZUCDFPIHDULKOO-UHFFFAOYSA-N
MW553.73 g/mol
LogP6.98
Rot. Bonds12

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline (PubChem CID 71510281) has the molecular formula C33H35N3O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline
PubChem CID71510281
Molecular FormulaC33H35N3O3S
Molecular Weight553.73 g/mol
Exact Mass553.24
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline
SMILESc1ccc(COCOc2ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc3n2)cc1
InChIInChI=1S/C33H35N3O3S/c1-2-7-26(8-3-1)24-37-25-39-33-14-12-27-11-13-28(23-30(27)34-33)38-21-5-4-16-35-17-19-36(20-18-35)31-9-6-10-32-29(31)15-22-40-32/h1-3,6-15,22-23H,4-5,16-21,24-25H2
InChIKeyZUCDFPIHDULKOO-UHFFFAOYSA-N
XLogP6.98
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline (CID 71510281) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline is c1ccc(COCOc2ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc3n2)cc1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline?
The InChIKey is ZUCDFPIHDULKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3S/c1-2-7-26(8-3-1)24-37-25-39-33-14-12-27-11-13-28(23-30(27)34-33)38-21-5-4-16-35-17-19-36(20-18-35)31-9-6-10-32-29(31)15-22-40-32/h1-3,6-15,22-23H,4-5,16-21,24-25H2.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline has a molecular weight of 553.73 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-(phenylmethoxymethoxy)quinoline is sourced from PubChem (CID 71510281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).