(1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

C23H28N2OS — CID 31125898

IUPAC(1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESCSc1ccc2c(c1)CCN([C@@H]1c3ccccc3C3(CCNCC3)[C@H]1O)C2
InChIInChI=1S/C23H28N2OS/c1-27-18-7-6-17-15-25(13-8-16(17)14-18)21-19-4-2-3-5-20(19)23(22(21)26)9-11-24-12-10-23/h2-7,14,21-22,24,26H,8-13,15H2,1H3/t21-,22+/m1/s1
InChIKeyXMBJBUCWBQRFJR-YADHBBJMSA-N
MW380.56 g/mol
LogP3.50
Rot. Bonds2

About (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

(1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (PubChem CID 31125898) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
PubChem CID31125898
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name(1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESCSc1ccc2c(c1)CCN([C@@H]1c3ccccc3C3(CCNCC3)[C@H]1O)C2
InChIInChI=1S/C23H28N2OS/c1-27-18-7-6-17-15-25(13-8-16(17)14-18)21-19-4-2-3-5-20(19)23(22(21)26)9-11-24-12-10-23/h2-7,14,21-22,24,26H,8-13,15H2,1H3/t21-,22+/m1/s1
InChIKeyXMBJBUCWBQRFJR-YADHBBJMSA-N
XLogP3.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The IUPAC name of (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (CID 31125898) is (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.
What is the SMILES notation for (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The canonical SMILES for (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is CSc1ccc2c(c1)CCN([C@@H]1c3ccccc3C3(CCNCC3)[C@H]1O)C2.
What is the InChIKey of (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The InChIKey is XMBJBUCWBQRFJR-YADHBBJMSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-27-18-7-6-17-15-25(13-8-16(17)14-18)21-19-4-2-3-5-20(19)23(22(21)26)9-11-24-12-10-23/h2-7,14,21-22,24,26H,8-13,15H2,1H3/t21-,22+/m1/s1.
What are the key properties of (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
(1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol has a molecular weight of 380.56 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is sourced from PubChem (CID 31125898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).