4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline

C23H26N2S — CID 11588595

IUPAC4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C23H26N2S/c1-24-15-18-13-19(25-11-5-2-6-12-25)9-10-20(18)21(16-24)23-14-17-7-3-4-8-22(17)26-23/h3-4,7-10,13-14,21H,2,5-6,11-12,15-16H2,1H3
InChIKeyULLMROULDBOCOZ-UHFFFAOYSA-N
MW362.54 g/mol
LogP5.47
Rot. Bonds2

About 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 11588595) has the molecular formula C23H26N2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
PubChem CID11588595
Molecular FormulaC23H26N2S
Molecular Weight362.54 g/mol
Exact Mass362.18
IUPAC Name4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIInChI=1S/C23H26N2S/c1-24-15-18-13-19(25-11-5-2-6-12-25)9-10-20(18)21(16-24)23-14-17-7-3-4-8-22(17)26-23/h3-4,7-10,13-14,21H,2,5-6,11-12,15-16H2,1H3
InChIKeyULLMROULDBOCOZ-UHFFFAOYSA-N
XLogP5.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline (CID 11588595) is 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ULLMROULDBOCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S/c1-24-15-18-13-19(25-11-5-2-6-12-25)9-10-20(18)21(16-24)23-14-17-7-3-4-8-22(17)26-23/h3-4,7-10,13-14,21H,2,5-6,11-12,15-16H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 362.54 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11588595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).