1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid

C20H25N3O4 — CID 110129664

IUPAC1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(O)CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O4/c24-18(15-23-13-17(20(26)27)6-7-19(23)25)14-22-10-8-21(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,18,24H,8-12,14-15H2,(H,26,27)
InChIKeyMNSXBGRMUKPCPM-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.73
Rot. Bonds7

About 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid

1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 110129664) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid
PubChem CID110129664
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(O)CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O4/c24-18(15-23-13-17(20(26)27)6-7-19(23)25)14-22-10-8-21(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,18,24H,8-12,14-15H2,(H,26,27)
InChIKeyMNSXBGRMUKPCPM-UHFFFAOYSA-N
XLogP0.73
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-1,1-dimethyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 70690179
4-[[4-[[5-(Hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]methylidene]piperidine-1-carboxylic acid
CID 71272002
4-[[4-[(5-Formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylic acid
CID 89415488
5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide
CID 91498930
6-Oxo-1-[4-(2-oxo-2H-pyridin-1-ylmethyl)-benzyl]-1,6-dihydro-pyridine-3-carboxylic acid
CID 117889660
4-[(1-Benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylic acid
CID 137518183
Ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate
CID 138628867
4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid
CID 162322058
(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 39201028
Propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
CID 75437678
(1-Benzylpiperidin-3-yl) 1-methyl-6-oxopyridine-3-carboxylate
CID 75476785
1-[2-[Benzyl(2-hydroxyethyl)amino]ethyl]pyridin-2-one
CID 78926173

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid (CID 110129664) is 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CC(O)CN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is MNSXBGRMUKPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-18(15-23-13-17(20(26)27)6-7-19(23)25)14-22-10-8-21(9-11-22)12-16-4-2-1-3-5-16/h1-7,13,18,24H,8-12,14-15H2,(H,26,27).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid?
1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 110129664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).