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

C30H39N3OS — CID 139527680

IUPACN-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccccc1CCN1CCC2(CC1)c1ccccc1CCN2C)c1cccs1
InChIInChI=1S/C30H39N3OS/c1-31-18-13-28(29-12-7-23-35-29)34-27-11-6-4-9-25(27)15-20-33-21-16-30(17-22-33)26-10-5-3-8-24(26)14-19-32(30)2/h3-12,23,28,31H,13-22H2,1-2H3
InChIKeyKZAPAQIIVIHGAZ-UHFFFAOYSA-N
MW489.73 g/mol
LogP5.50
Rot. Bonds9

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

N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 139527680) has the molecular formula C30H39N3OS and a molecular weight of 489.73 g/mol. Its IUPAC name is N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID139527680
Molecular FormulaC30H39N3OS
Molecular Weight489.73 g/mol
Exact Mass489.28
IUPAC NameN-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccccc1CCN1CCC2(CC1)c1ccccc1CCN2C)c1cccs1
InChIInChI=1S/C30H39N3OS/c1-31-18-13-28(29-12-7-23-35-29)34-27-11-6-4-9-25(27)15-20-33-21-16-30(17-22-33)26-10-5-3-8-24(26)14-19-32(30)2/h3-12,23,28,31H,13-22H2,1-2H3
InChIKeyKZAPAQIIVIHGAZ-UHFFFAOYSA-N
XLogP5.50
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527677
N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
CID 139527788
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 139518653
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
CID 146308829
(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;molecular hydrogen
CID 153344588
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
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-[2-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146308767

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 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) is N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1ccccc1CCN1CCC2(CC1)c1ccccc1CCN2C)c1cccs1.
What is the InChIKey of N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is KZAPAQIIVIHGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3OS/c1-31-18-13-28(29-12-7-23-35-29)34-27-11-6-4-9-25(27)15-20-33-21-16-30(17-22-33)26-10-5-3-8-24(26)14-19-32(30)2/h3-12,23,28,31H,13-22H2,1-2H3.
What are the key properties of N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 489.73 g/mol, XLogP of 5.50, 9 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-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 139527680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).