4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide

C25H30ClN5O3S — CID 22470784

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CCSc4cnccn4)CC3)c2c1
InChIInChI=1S/C25H30ClN5O3S/c1-34-18-4-5-22-20(15-18)19(21(26)16-29-22)3-2-6-25(24(32)30-33)7-11-31(12-8-25)13-14-35-23-17-27-9-10-28-23/h4-5,9-10,15-17,33H,2-3,6-8,11-14H2,1H3,(H,30,32)
InChIKeyVJVQPUMSJGZKKV-UHFFFAOYSA-N
MW516.07 g/mol
LogP4.39
Rot. Bonds10

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide (PubChem CID 22470784) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
PubChem CID22470784
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CCSc4cnccn4)CC3)c2c1
InChIInChI=1S/C25H30ClN5O3S/c1-34-18-4-5-22-20(15-18)19(21(26)16-29-22)3-2-6-25(24(32)30-33)7-11-31(12-8-25)13-14-35-23-17-27-9-10-28-23/h4-5,9-10,15-17,33H,2-3,6-8,11-14H2,1H3,(H,30,32)
InChIKeyVJVQPUMSJGZKKV-UHFFFAOYSA-N
XLogP4.39
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(4-pyridin-4-ylbutyl)piperidine-4-carboxamide
CID 22470767
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22468784
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyrazin-2-ylsulfanylpropyl)piperidine-4-carboxamide
CID 22470374
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 22468590
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(3-pyridin-2-ylprop-2-ynyl)piperidine-4-carboxamide
CID 22469069
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
CID 20796392
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797405
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide
CID 22470188
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468842

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide (CID 22470784) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide is COc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CCSc4cnccn4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide?
The InChIKey is VJVQPUMSJGZKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-34-18-4-5-22-20(15-18)19(21(26)16-29-22)3-2-6-25(24(32)30-33)7-11-31(12-8-25)13-14-35-23-17-27-9-10-28-23/h4-5,9-10,15-17,33H,2-3,6-8,11-14H2,1H3,(H,30,32).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide has a molecular weight of 516.07 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 22470784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).