(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

C16H23N3O2 — CID 80636464

IUPAC(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H23N3O2/c1-12-9-13(5-6-14(20)21)10-17-15(12)19-8-7-18(4)16(2,3)11-19/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,21)/b6-5+
InChIKeyVPDJPBZFPLZAAP-AATRIKPKSA-N
MW289.38 g/mol
LogP2.02
Rot. Bonds3

About (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80636464) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80636464
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H23N3O2/c1-12-9-13(5-6-14(20)21)10-17-15(12)19-8-7-18(4)16(2,3)11-19/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,21)/b6-5+
InChIKeyVPDJPBZFPLZAAP-AATRIKPKSA-N
XLogP2.02
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80636464) is (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1N1CCN(C)C(C)(C)C1.
What is the InChIKey of (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is VPDJPBZFPLZAAP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-9-13(5-6-14(20)21)10-17-15(12)19-8-7-18(4)16(2,3)11-19/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,21)/b6-5+.
What are the key properties of (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-6-(3,3,4-trimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80636464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).