3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid

C18H21N3O2 — CID 150280289

IUPAC3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(C=CC(=O)O)cc12
InChIInChI=1S/C18H21N3O2/c1-13-11-17(21-9-7-20(2)8-10-21)19-16-5-3-14(12-15(13)16)4-6-18(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyGFKUAWZRRRGMQQ-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.39
Rot. Bonds3

About 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid

3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid (PubChem CID 150280289) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid
PubChem CID150280289
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(C=CC(=O)O)cc12
InChIInChI=1S/C18H21N3O2/c1-13-11-17(21-9-7-20(2)8-10-21)19-16-5-3-14(12-15(13)16)4-6-18(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyGFKUAWZRRRGMQQ-UHFFFAOYSA-N
XLogP2.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 46505210
1-(4-bromophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 46280031
6-bromo-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]hexanamide
CID 90005472
3-(4-bromophenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)prop-2-enamide
CID 3266592
6-fluoro-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 53016826
N-(4-ethoxyphenyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427017
(E)-3-[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633319
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid (CID 150280289) is 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid is Cc1cc(N2CCN(C)CC2)nc2ccc(C=CC(=O)O)cc12.
What is the InChIKey of 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid?
The InChIKey is GFKUAWZRRRGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-11-17(21-9-7-20(2)8-10-21)19-16-5-3-14(12-15(13)16)4-6-18(22)23/h3-6,11-12H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid?
3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid has a molecular weight of 311.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 150280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).