methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate

C27H28N2O4 — CID 67483378

IUPACmethyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(Oc3ccccc3)cc2)nc1
InChIInChI=1S/C27H28N2O4/c1-32-27(31)21-13-16-25(28-18-21)29-26(30)24(17-19-7-5-6-8-19)20-11-14-23(15-12-20)33-22-9-3-2-4-10-22/h2-4,9-16,18-19,24H,5-8,17H2,1H3,(H,28,29,30)
InChIKeyPKCRIRJUBMVSHR-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.96
Rot. Bonds8

About methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate

methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 67483378) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID67483378
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(Oc3ccccc3)cc2)nc1
InChIInChI=1S/C27H28N2O4/c1-32-27(31)21-13-16-25(28-18-21)29-26(30)24(17-19-7-5-6-8-19)20-11-14-23(15-12-20)33-22-9-3-2-4-10-22/h2-4,9-16,18-19,24H,5-8,17H2,1H3,(H,28,29,30)
InChIKeyPKCRIRJUBMVSHR-UHFFFAOYSA-N
XLogP5.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylic acid
CID 10274300
[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382331
methyl 4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]benzoate
CID 20707097
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
6-[[3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]propanoyl]amino]pyridine-3-carboxylic acid
CID 174556497
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
methyl 6-[[3-cyclohexyl-2-(4-methylidenepyrido[4,3-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 67490286
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
CID 24780111
ethane;methyl 6-benzamidopyridine-3-carboxylate
CID 91195390

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate (CID 67483378) is methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(Oc3ccccc3)cc2)nc1.
What is the InChIKey of methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is PKCRIRJUBMVSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-27(31)21-13-16-25(28-18-21)29-26(30)24(17-19-7-5-6-8-19)20-11-14-23(15-12-20)33-22-9-3-2-4-10-22/h2-4,9-16,18-19,24H,5-8,17H2,1H3,(H,28,29,30).
What are the key properties of methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 67483378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).