7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline

C24H29N3OS — CID 66886030

IUPAC7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc(N2CCN(CCCOc3ccc4c(c3)CNCC4)CC2)c2ccsc2c1
InChIInChI=1S/C24H29N3OS/c1-3-23(22-8-16-29-24(22)4-1)27-13-11-26(12-14-27)10-2-15-28-21-6-5-19-7-9-25-18-20(19)17-21/h1,3-6,8,16-17,25H,2,7,9-15,18H2
InChIKeyFRUDQTZRVOVULE-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.14
Rot. Bonds6

About 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 66886030) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID66886030
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc(N2CCN(CCCOc3ccc4c(c3)CNCC4)CC2)c2ccsc2c1
InChIInChI=1S/C24H29N3OS/c1-3-23(22-8-16-29-24(22)4-1)27-13-11-26(12-14-27)10-2-15-28-21-6-5-19-7-9-25-18-20(19)17-21/h1,3-6,8,16-17,25H,2,7,9-15,18H2
InChIKeyFRUDQTZRVOVULE-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
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 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline (CID 66886030) is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline is c1cc(N2CCN(CCCOc3ccc4c(c3)CNCC4)CC2)c2ccsc2c1.
What is the InChIKey of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FRUDQTZRVOVULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-3-23(22-8-16-29-24(22)4-1)27-13-11-26(12-14-27)10-2-15-28-21-6-5-19-7-9-25-18-20(19)17-21/h1,3-6,8,16-17,25H,2,7,9-15,18H2.
What are the key properties of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline?
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 407.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 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]propoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 66886030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).