2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine

C28H37N3OS — CID 153344620

IUPAC2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCN1CCc2ccccc2C12CCN(c1ccccc1O)CC2.CNCCCc1cccs1
InChIInChI=1S/C20H24N2O.C8H13NS/c1-21-13-10-16-6-2-3-7-17(16)20(21)11-14-22(15-12-20)18-8-4-5-9-19(18)23;1-9-6-2-4-8-5-3-7-10-8/h2-9,23H,10-15H2,1H3;3,5,7,9H,2,4,6H2,1H3
InChIKeyRKYWPZSDOBXUOS-UHFFFAOYSA-N
MW463.69 g/mol
LogP5.28
Rot. Bonds5

About 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine

2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 153344620) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID153344620
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC Name2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCN1CCc2ccccc2C12CCN(c1ccccc1O)CC2.CNCCCc1cccs1
InChIInChI=1S/C20H24N2O.C8H13NS/c1-21-13-10-16-6-2-3-7-17(16)20(21)11-14-22(15-12-20)18-8-4-5-9-19(18)23;1-9-6-2-4-8-5-3-7-10-8/h2-9,23H,10-15H2,1H3;3,5,7,9H,2,4,6H2,1H3
InChIKeyRKYWPZSDOBXUOS-UHFFFAOYSA-N
XLogP5.28
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.28
H-Bond Donors ≤ 52
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 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine (CID 153344620) is 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine is CN1CCc2ccccc2C12CCN(c1ccccc1O)CC2.CNCCCc1cccs1.
What is the InChIKey of 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is RKYWPZSDOBXUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O.C8H13NS/c1-21-13-10-16-6-2-3-7-17(16)20(21)11-14-22(15-12-20)18-8-4-5-9-19(18)23;1-9-6-2-4-8-5-3-7-10-8/h2-9,23H,10-15H2,1H3;3,5,7,9H,2,4,6H2,1H3.
What are the key properties of 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine?
2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 463.69 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 153344620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).