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

C28H35N3OS — CID 139527677

IUPACN-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)c1ccccc1CCN2C)c1cccs1
InChIInChI=1S/C28H35N3OS/c1-29-17-13-26(27-12-7-21-33-27)32-25-11-6-5-10-24(25)31-19-15-28(16-20-31)23-9-4-3-8-22(23)14-18-30(28)2/h3-12,21,26,29H,13-20H2,1-2H3
InChIKeySDHOSEAOQMFETB-UHFFFAOYSA-N
MW461.68 g/mol
LogP5.46
Rot. Bonds7

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

N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 139527677) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID139527677
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC NameN-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)c1ccccc1CCN2C)c1cccs1
InChIInChI=1S/C28H35N3OS/c1-29-17-13-26(27-12-7-21-33-27)32-25-11-6-5-10-24(25)31-19-15-28(16-20-31)23-9-4-3-8-22(23)14-18-30(28)2/h3-12,21,26,29H,13-20H2,1-2H3
InChIKeySDHOSEAOQMFETB-UHFFFAOYSA-N
XLogP5.46
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol
CID 139527778
N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
CID 139527679
2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine
CID 153344620
1-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]-4-(4-methoxyphenyl)-N-methylpiperidin-4-amine
CID 138724047
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
1-[2-(3-amino-1-thiophen-2-ylpropoxy)phenyl]-4-phenylpiperidin-4-amine
CID 139527786
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
CID 146308829
1-(2-methoxyphenyl)-4-(3-naphthalen-2-yloxy-3-thiophen-2-ylpropyl)piperazine
CID 10623767

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine (CID 139527677) is N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1ccccc1N1CCC2(CC1)c1ccccc1CCN2C)c1cccs1.
What is the InChIKey of N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is SDHOSEAOQMFETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-29-17-13-26(27-12-7-21-33-27)32-25-11-6-5-10-24(25)31-19-15-28(16-20-31)23-9-4-3-8-22(23)14-18-30(28)2/h3-12,21,26,29H,13-20H2,1-2H3.
What are the key properties of N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 461.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 139527677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).