2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid

C26H23N3O5 — CID 71028741

IUPAC2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
SMILESCOC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccncc3)ccc2n1
InChIInChI=1S/C26H23N3O5/c1-34-15-19(12-16-2-5-20(30)6-3-16)28-25(31)24-14-22(26(32)33)21-13-18(4-7-23(21)29-24)17-8-10-27-11-9-17/h2-11,13-14,19,30H,12,15H2,1H3,(H,28,31)(H,32,33)/t19-/m0/s1
InChIKeyQUMKYZMCUKWEFJ-IBGZPJMESA-N
MW457.49 g/mol
LogP3.69
Rot. Bonds8

About 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid

2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid (PubChem CID 71028741) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
PubChem CID71028741
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid
SMILESCOC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccncc3)ccc2n1
InChIInChI=1S/C26H23N3O5/c1-34-15-19(12-16-2-5-20(30)6-3-16)28-25(31)24-14-22(26(32)33)21-13-18(4-7-23(21)29-24)17-8-10-27-11-9-17/h2-11,13-14,19,30H,12,15H2,1H3,(H,28,31)(H,32,33)/t19-/m0/s1
InChIKeyQUMKYZMCUKWEFJ-IBGZPJMESA-N
XLogP3.69
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid with MolForge

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Related Compounds

6-(4-chlorophenyl)-2-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 163596942
ethyl 6-[2-(4-chlorophenyl)ethenyl]-2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]quinoline-4-carboxylate
CID 90910250
2-[(1-methoxy-1-oxo-3-pyridin-4-ylpropan-2-yl)carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622920
ethane;2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-(pyridin-2-ylsulfanylmethyl)quinoline-4-carboxylic acid
CID 143413459
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 25026773
2-[[3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 76622988
2-[[(2S)-1-methylidenephosphanyl-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 89378871
2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 25026176
6-(3-cyanophenyl)-2-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]quinoline-4-carboxylic acid;formamide
CID 143413080
4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)quinoline-2-carboxamide
CID 106153342
(3R)-4-(4-phenylphenyl)-3-(pyrimidine-4-carbonylamino)butanoic acid
CID 59607731

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid (CID 71028741) is 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid is COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3ccncc3)ccc2n1.
What is the InChIKey of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid?
The InChIKey is QUMKYZMCUKWEFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23N3O5/c1-34-15-19(12-16-2-5-20(30)6-3-16)28-25(31)24-14-22(26(32)33)21-13-18(4-7-23(21)29-24)17-8-10-27-11-9-17/h2-11,13-14,19,30H,12,15H2,1H3,(H,28,31)(H,32,33)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid?
2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid has a molecular weight of 457.49 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-pyridin-4-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 71028741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).