1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol

C27H33N3O2S — CID 139527778

IUPAC1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)NCCc1cc(O)ccc12)c1cccs1
InChIInChI=1S/C27H33N3O2S/c1-28-14-11-25(26-7-4-18-33-26)32-24-6-3-2-5-23(24)30-16-12-27(13-17-30)22-9-8-21(31)19-20(22)10-15-29-27/h2-9,18-19,25,28-29,31H,10-17H2,1H3
InChIKeyNHXXBCUBPAPCRU-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.82
Rot. Bonds7

About 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol

1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol (PubChem CID 139527778) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol.

Molecular Properties

Compound Name1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol
PubChem CID139527778
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)NCCc1cc(O)ccc12)c1cccs1
InChIInChI=1S/C27H33N3O2S/c1-28-14-11-25(26-7-4-18-33-26)32-24-6-3-2-5-23(24)30-16-12-27(13-17-30)22-9-8-21(31)19-20(22)10-15-29-27/h2-9,18-19,25,28-29,31H,10-17H2,1H3
InChIKeyNHXXBCUBPAPCRU-UHFFFAOYSA-N
XLogP4.82
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol?
The IUPAC name of 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol (CID 139527778) is 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol.
What is the SMILES notation for 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol?
The canonical SMILES for 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol is CNCCC(Oc1ccccc1N1CCC2(CC1)NCCc1cc(O)ccc12)c1cccs1.
What is the InChIKey of 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol?
The InChIKey is NHXXBCUBPAPCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-28-14-11-25(26-7-4-18-33-26)32-24-6-3-2-5-23(24)30-16-12-27(13-17-30)22-9-8-21(31)19-20(22)10-15-29-27/h2-9,18-19,25,28-29,31H,10-17H2,1H3.
What are the key properties of 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol?
1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol has a molecular weight of 463.65 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol is sourced from PubChem (CID 139527778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).