6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline

C24H29N3OS — CID 66884214

IUPAC6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
SMILESc1cc(N2CCN(CCCOc3ccc4c(c3)CCCN4)CC2)c2ccsc2c1
InChIInChI=1S/C24H29N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22/h1,5-9,17-18,25H,2-4,10-16H2
InChIKeyBBJAVVQNVDMNQR-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.85
Rot. Bonds6

About 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline (PubChem CID 66884214) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
PubChem CID66884214
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline
SMILESc1cc(N2CCN(CCCOc3ccc4c(c3)CCCN4)CC2)c2ccsc2c1
InChIInChI=1S/C24H29N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22/h1,5-9,17-18,25H,2-4,10-16H2
InChIKeyBBJAVVQNVDMNQR-UHFFFAOYSA-N
XLogP4.85
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one;6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 159964870
CID 162177594
CID 162177594
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-2-methyl-1,3-dihydroisoquinolin-4-one;sulfuric acid
CID 138558286
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dihydrogen phosphate
CID 89435547
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
CID 71295568
calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
CID 140666088

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline (CID 66884214) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline is c1cc(N2CCN(CCCOc3ccc4c(c3)CCCN4)CC2)c2ccsc2c1.
What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline?
The InChIKey is BBJAVVQNVDMNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22/h1,5-9,17-18,25H,2-4,10-16H2.
What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline?
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline has a molecular weight of 407.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 66884214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).