[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone

C30H33N3O2S — CID 26359115

IUPAC[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)c2cccs2)c1)Cc1cccc2cccnc12
InChIInChI=1S/C30H33N3O2S/c1-32(22-25-10-5-9-24-11-6-16-31-29(24)25)21-23-8-4-13-27(20-23)35-18-15-26-12-2-3-17-33(26)30(34)28-14-7-19-36-28/h4-11,13-14,16,19-20,26H,2-3,12,15,17-18,21-22H2,1H3/t26-/m1/s1
InChIKeyWLHJRRIRGSUTEB-AREMUKBSSA-N
MW499.68 g/mol
LogP6.39
Rot. Bonds9

About [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone

[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 26359115) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID26359115
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC Name[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)c2cccs2)c1)Cc1cccc2cccnc12
InChIInChI=1S/C30H33N3O2S/c1-32(22-25-10-5-9-24-11-6-16-31-29(24)25)21-23-8-4-13-27(20-23)35-18-15-26-12-2-3-17-33(26)30(34)28-14-7-19-36-28/h4-11,13-14,16,19-20,26H,2-3,12,15,17-18,21-22H2,1H3/t26-/m1/s1
InChIKeyWLHJRRIRGSUTEB-AREMUKBSSA-N
XLogP6.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 26345145
furan-3-yl-[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]methanone
CID 26278428
1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45191112
(2S)-1-methyl-N-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidine-2-carboxamide
CID 42544553
[(2R)-2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42499749
[2-[2-[4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 45230722
[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 29348207
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78875900
(2S)-N-(3-quinolin-8-yloxypropyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 56535222
1-(2-benzylpyrrolidin-1-yl)-2-quinolin-8-ylethanone
CID 51338069
[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 45226739
1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 45249691

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 26359115) is [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone is CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)c2cccs2)c1)Cc1cccc2cccnc12.
What is the InChIKey of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WLHJRRIRGSUTEB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-32(22-25-10-5-9-24-11-6-16-31-29(24)25)21-23-8-4-13-27(20-23)35-18-15-26-12-2-3-17-33(26)30(34)28-14-7-19-36-28/h4-11,13-14,16,19-20,26H,2-3,12,15,17-18,21-22H2,1H3/t26-/m1/s1.
What are the key properties of [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
[(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 499.68 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 26359115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).