3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid

C24H27N3O4 — CID 69437039

IUPAC3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(C[C@H](O)CO)CC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H27N3O4/c28-16-18(29)14-26-10-12-27(13-11-26)15-20-22(24(30)31)19-8-4-5-9-21(19)25-23(20)17-6-2-1-3-7-17/h1-9,18,28-29H,10-16H2,(H,30,31)/t18-/m0/s1
InChIKeyQSOVSXNGEOBCQB-SFHVURJKSA-N
MW421.50 g/mol
LogP2.07
Rot. Bonds7

About 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid

3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid (PubChem CID 69437039) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
PubChem CID69437039
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(C[C@H](O)CO)CC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H27N3O4/c28-16-18(29)14-26-10-12-27(13-11-26)15-20-22(24(30)31)19-8-4-5-9-21(19)25-23(20)17-6-2-1-3-7-17/h1-9,18,28-29H,10-16H2,(H,30,31)/t18-/m0/s1
InChIKeyQSOVSXNGEOBCQB-SFHVURJKSA-N
XLogP2.07
TPSA97.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
CID 23497641
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
CID 23497681
3-(morpholin-4-ylmethyl)-2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 91406952
3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
CID 23497708
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
N-[(1S)-1-cyclohexylethyl]-3-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10301364
(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid
CID 69450239
ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
CID 90730563
1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 23878911
2-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 10189007
ethyl (2S)-3-[4-[[4-[3-(2-methylphenyl)propylcarbamoyl]-2-phenylquinolin-3-yl]methyl]piperazin-1-yl]-2-phenylpropanoate
CID 91402790
3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 10282167

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid (CID 69437039) is 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCN(C[C@H](O)CO)CC2)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
The InChIKey is QSOVSXNGEOBCQB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-16-18(29)14-26-10-12-27(13-11-26)15-20-22(24(30)31)19-8-4-5-9-21(19)25-23(20)17-6-2-1-3-7-17/h1-9,18,28-29H,10-16H2,(H,30,31)/t18-/m0/s1.
What are the key properties of 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid?
3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 69437039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).