[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol

C26H31N3OS — CID 155803108

IUPAC[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol
SMILESC=C1CCc2cc(CO)c(CCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C26H31N3OS/c1-19-7-8-21-16-22(18-30)20(17-24(21)27-19)4-3-10-28-11-13-29(14-12-28)25-5-2-6-26-23(25)9-15-31-26/h2,5-6,9,15-17,27,30H,1,3-4,7-8,10-14,18H2
InChIKeyUGZUMCFREYJOCK-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.02
Rot. Bonds6

About [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol

[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol (PubChem CID 155803108) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol.

Molecular Properties

Compound Name[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol
PubChem CID155803108
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol
SMILESC=C1CCc2cc(CO)c(CCCN3CCN(c4cccc5sccc45)CC3)cc2N1
InChIInChI=1S/C26H31N3OS/c1-19-7-8-21-16-22(18-30)20(17-24(21)27-19)4-3-10-28-11-13-29(14-12-28)25-5-2-6-26-23(25)9-15-31-26/h2,5-6,9,15-17,27,30H,1,3-4,7-8,10-14,18H2
InChIKeyUGZUMCFREYJOCK-UHFFFAOYSA-N
XLogP5.02
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol?
The IUPAC name of [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol (CID 155803108) is [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol.
What is the SMILES notation for [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol?
The canonical SMILES for [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol is C=C1CCc2cc(CO)c(CCCN3CCN(c4cccc5sccc45)CC3)cc2N1.
What is the InChIKey of [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol?
The InChIKey is UGZUMCFREYJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-7-8-21-16-22(18-30)20(17-24(21)27-19)4-3-10-28-11-13-29(14-12-28)25-5-2-6-26-23(25)9-15-31-26/h2,5-6,9,15-17,27,30H,1,3-4,7-8,10-14,18H2.
What are the key properties of [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol?
[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol has a molecular weight of 433.62 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-2-methylidene-3,4-dihydro-1H-quinolin-6-yl]methanol is sourced from PubChem (CID 155803108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).