3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid

C23H24N4O3 — CID 174534854

IUPAC3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)c1
InChIInChI=1S/C23H24N4O3/c28-22(29)20-6-3-4-17(12-20)14-25-23(30)27-10-8-26(9-11-27)16-18-13-19-5-1-2-7-21(19)24-15-18/h1-7,12-13,15H,8-11,14,16H2,(H,25,30)(H,28,29)
InChIKeyVJLKUHJCQCGWFU-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.96
Rot. Bonds5

About 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid

3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 174534854) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID174534854
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)c1
InChIInChI=1S/C23H24N4O3/c28-22(29)20-6-3-4-17(12-20)14-25-23(30)27-10-8-26(9-11-27)16-18-13-19-5-1-2-7-21(19)24-15-18/h1-7,12-13,15H,8-11,14,16H2,(H,25,30)(H,28,29)
InChIKeyVJLKUHJCQCGWFU-UHFFFAOYSA-N
XLogP2.96
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-pyrimidin-2-yl-4-(quinolin-3-ylmethyl)piperazine-1-carboxamide
CID 11653164
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 119070619
4-benzyl-N-(2-quinolin-6-yloxyethyl)piperazine-1-carboxamide
CID 112975813
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
4-methylsulfonyl-N-(quinolin-6-ylmethyl)piperazine-1-carboxamide
CID 136538713
3-hydroxy-N-(quinolin-3-ylmethyl)benzamide
CID 110472397
N-[[3-(methylcarbamoyl)phenyl]methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
CID 55809558

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid (CID 174534854) is 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)c1.
What is the InChIKey of 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VJLKUHJCQCGWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-22(29)20-6-3-4-17(12-20)14-25-23(30)27-10-8-26(9-11-27)16-18-13-19-5-1-2-7-21(19)24-15-18/h1-7,12-13,15H,8-11,14,16H2,(H,25,30)(H,28,29).
What are the key properties of 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid?
3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 174534854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).