6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid

C28H36N4O5S — CID 174556497

IUPAC6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C28H36N4O5S/c1-3-26(32-16-14-31(2)15-17-32)38(36,37)23-11-8-21(9-12-23)24(18-20-6-4-5-7-20)27(33)30-25-13-10-22(19-29-25)28(34)35/h3,8-13,19-20,24,26H,1,4-7,14-18H2,2H3,(H,34,35)(H,29,30,33)
InChIKeyPPHBWBSBMIVGIQ-UHFFFAOYSA-N
MW540.69 g/mol
LogP3.62
Rot. Bonds10

About 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid

6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 174556497) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID174556497
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C28H36N4O5S/c1-3-26(32-16-14-31(2)15-17-32)38(36,37)23-11-8-21(9-12-23)24(18-20-6-4-5-7-20)27(33)30-25-13-10-22(19-29-25)28(34)35/h3,8-13,19-20,24,26H,1,4-7,14-18H2,2H3,(H,34,35)(H,29,30,33)
InChIKeyPPHBWBSBMIVGIQ-UHFFFAOYSA-N
XLogP3.62
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 174556459
2-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 174556517
6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylic acid
CID 10274300
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate
CID 67483378
[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382331
3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(1,3-thiazol-2-yl)propanamide
CID 141167514
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87417676
(2R)-3-cyclopentyl-N-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541932
(2R)-N-(5-benzyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541958
(2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 87541743

Frequently Asked Questions

What is the IUPAC name of 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid (CID 174556497) is 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid is C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is PPHBWBSBMIVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-3-26(32-16-14-31(2)15-17-32)38(36,37)23-11-8-21(9-12-23)24(18-20-6-4-5-7-20)27(33)30-25-13-10-22(19-29-25)28(34)35/h3,8-13,19-20,24,26H,1,4-7,14-18H2,2H3,(H,34,35)(H,29,30,33).
What are the key properties of 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid?
6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 540.69 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174556497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).