4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol

C22H24N2O2S — CID 68995480

IUPAC4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol
SMILESCN1Cc2c(ccc(N3CCOCC3)c2O)C(c2ccc3ccsc3c2)C1
InChIInChI=1S/C22H24N2O2S/c1-23-13-18(16-3-2-15-6-11-27-21(15)12-16)17-4-5-20(22(25)19(17)14-23)24-7-9-26-10-8-24/h2-6,11-12,18,25H,7-10,13-14H2,1H3
InChIKeyCQWXYTVPDUMSAX-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.02
Rot. Bonds2

About 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol

4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol (PubChem CID 68995480) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol.

Molecular Properties

Compound Name4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol
PubChem CID68995480
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol
SMILESCN1Cc2c(ccc(N3CCOCC3)c2O)C(c2ccc3ccsc3c2)C1
InChIInChI=1S/C22H24N2O2S/c1-23-13-18(16-3-2-15-6-11-27-21(15)12-16)17-4-5-20(22(25)19(17)14-23)24-7-9-26-10-8-24/h2-6,11-12,18,25H,7-10,13-14H2,1H3
InChIKeyCQWXYTVPDUMSAX-UHFFFAOYSA-N
XLogP4.02
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol?
The IUPAC name of 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol (CID 68995480) is 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol.
What is the SMILES notation for 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol?
The canonical SMILES for 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol is CN1Cc2c(ccc(N3CCOCC3)c2O)C(c2ccc3ccsc3c2)C1.
What is the InChIKey of 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol?
The InChIKey is CQWXYTVPDUMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-23-13-18(16-3-2-15-6-11-27-21(15)12-16)17-4-5-20(22(25)19(17)14-23)24-7-9-26-10-8-24/h2-6,11-12,18,25H,7-10,13-14H2,1H3.
What are the key properties of 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol?
4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol has a molecular weight of 380.51 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-6-yl)-2-methyl-7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-8-ol is sourced from PubChem (CID 68995480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).