7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid

C18H23N3O3 — CID 166504060

IUPAC7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
SMILESC=CC(=O)N1CCN(c2cc(C(=O)O)nc3c2CCC(C)C3)CC1
InChIInChI=1S/C18H23N3O3/c1-3-17(22)21-8-6-20(7-9-21)16-11-15(18(23)24)19-14-10-12(2)4-5-13(14)16/h3,11-12H,1,4-10H2,2H3,(H,23,24)
InChIKeyIYJIQXNIWYSEBN-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.74
Rot. Bonds3

About 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid

7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid (PubChem CID 166504060) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
PubChem CID166504060
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
SMILESC=CC(=O)N1CCN(c2cc(C(=O)O)nc3c2CCC(C)C3)CC1
InChIInChI=1S/C18H23N3O3/c1-3-17(22)21-8-6-20(7-9-21)16-11-15(18(23)24)19-14-10-12(2)4-5-13(14)16/h3,11-12H,1,4-10H2,2H3,(H,23,24)
InChIKeyIYJIQXNIWYSEBN-UHFFFAOYSA-N
XLogP1.74
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.74
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 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid (CID 166504060) is 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid is C=CC(=O)N1CCN(c2cc(C(=O)O)nc3c2CCC(C)C3)CC1.
What is the InChIKey of 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is IYJIQXNIWYSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-17(22)21-8-6-20(7-9-21)16-11-15(18(23)24)19-14-10-12(2)4-5-13(14)16/h3,11-12H,1,4-10H2,2H3,(H,23,24).
What are the key properties of 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 166504060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).