1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H31N3O2S — CID 122172693

IUPAC1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C26H31N3O2S/c1-20(30)29-12-3-5-21-19-22(8-9-24(21)29)31-17-4-11-27-13-15-28(16-14-27)25-6-2-7-26-23(25)10-18-32-26/h2,6-10,18-19H,3-5,11-17H2,1H3
InChIKeyMMOJTMXHMRXIIU-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.79
Rot. Bonds6

About 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 122172693) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID122172693
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C26H31N3O2S/c1-20(30)29-12-3-5-21-19-22(8-9-24(21)29)31-17-4-11-27-13-15-28(16-14-27)25-6-2-7-26-23(25)10-18-32-26/h2,6-10,18-19H,3-5,11-17H2,1H3
InChIKeyMMOJTMXHMRXIIU-UHFFFAOYSA-N
XLogP4.79
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 122172693) is 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21.
What is the InChIKey of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MMOJTMXHMRXIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-20(30)29-12-3-5-21-19-22(8-9-24(21)29)31-17-4-11-27-13-15-28(16-14-27)25-6-2-7-26-23(25)10-18-32-26/h2,6-10,18-19H,3-5,11-17H2,1H3.
What are the key properties of 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 449.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 122172693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).