2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid

C27H35N3O3S2 — CID 22468677

IUPAC2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(CN)c(CCCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C27H35N3O3S2/c1-33-21-6-7-24-23(16-21)22(20(18-28)19-29-24)4-2-8-27(17-25(31)32)9-11-30(12-10-27)13-15-35-26-5-3-14-34-26/h3,5-7,14,16,19H,2,4,8-13,15,17-18,28H2,1H3,(H,31,32)
InChIKeyNOAIZBNKZYQVHQ-UHFFFAOYSA-N
MW513.73 g/mol
LogP5.44
Rot. Bonds12

About 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid (PubChem CID 22468677) has the molecular formula C27H35N3O3S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
PubChem CID22468677
Molecular FormulaC27H35N3O3S2
Molecular Weight513.73 g/mol
Exact Mass513.21
IUPAC Name2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(CN)c(CCCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C27H35N3O3S2/c1-33-21-6-7-24-23(16-21)22(20(18-28)19-29-24)4-2-8-27(17-25(31)32)9-11-30(12-10-27)13-15-35-26-5-3-14-34-26/h3,5-7,14,16,19H,2,4,8-13,15,17-18,28H2,1H3,(H,31,32)
InChIKeyNOAIZBNKZYQVHQ-UHFFFAOYSA-N
XLogP5.44
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 22468625
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22470622
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 20796394
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946
[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol
CID 22469387
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 22469262
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 22470583
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
CID 22471093
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470004
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22469992
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 20796743

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid (CID 22468677) is 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(CN)c(CCCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
The InChIKey is NOAIZBNKZYQVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S2/c1-33-21-6-7-24-23(16-21)22(20(18-28)19-29-24)4-2-8-27(17-25(31)32)9-11-30(12-10-27)13-15-35-26-5-3-14-34-26/h3,5-7,14,16,19H,2,4,8-13,15,17-18,28H2,1H3,(H,31,32).
What are the key properties of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid has a molecular weight of 513.73 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).