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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Related Compounds

CID 56942993
CID 56942993
CID 68994725
CID 68994725
CID 68994988
CID 68994988
CID 118710582
CID 118710582
CID 11208609
CID 11208609
CID 11660289
CID 11660289
CID 3053929
CID 3053929
CID 46228204
CID 46228204
CID 46228260
CID 46228260
CID 168272893
CID 168272893
CID 168287033
CID 168287033
CID 171773942
CID 171773942

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).