[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol

C27H41N3O2S — CID 22469387

IUPAC[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CN)c(CCCC3(CO)CCN(CCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H41N3O2S/c1-32-22-8-9-26-25(17-22)24(21(18-28)19-29-26)7-4-10-27(20-31)11-13-30(14-12-27)15-16-33-23-5-2-3-6-23/h8-9,17,19,23,31H,2-7,10-16,18,20,28H2,1H3
InChIKeyZKRVEWPIFCGADR-UHFFFAOYSA-N
MW471.71 g/mol
LogP4.78
Rot. Bonds11

About [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol

[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 22469387) has the molecular formula C27H41N3O2S and a molecular weight of 471.71 g/mol. Its IUPAC name is [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol
PubChem CID22469387
Molecular FormulaC27H41N3O2S
Molecular Weight471.71 g/mol
Exact Mass471.29
IUPAC Name[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CN)c(CCCC3(CO)CCN(CCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H41N3O2S/c1-32-22-8-9-26-25(17-22)24(21(18-28)19-29-26)7-4-10-27(20-31)11-13-30(14-12-27)15-16-33-23-5-2-3-6-23/h8-9,17,19,23,31H,2-7,10-16,18,20,28H2,1H3
InChIKeyZKRVEWPIFCGADR-UHFFFAOYSA-N
XLogP4.78
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.71
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol with MolForge

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Related Compounds

(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
CID 20798229
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22470622
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 22468677
[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22470597
1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471653
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
CID 20797271
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796221
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22469985
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
CID 22468995
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol (CID 22469387) is [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(CN)c(CCCC3(CO)CCN(CCSC4CCCC4)CC3)c2c1.
What is the InChIKey of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol?
The InChIKey is ZKRVEWPIFCGADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2S/c1-32-22-8-9-26-25(17-22)24(21(18-28)19-29-26)7-4-10-27(20-31)11-13-30(14-12-27)15-16-33-23-5-2-3-6-23/h8-9,17,19,23,31H,2-7,10-16,18,20,28H2,1H3.
What are the key properties of [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol?
[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 471.71 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22469387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).