5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C20H30N4O3 — CID 56701561

IUPAC5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N1CCC(N3CCOCC3)CC1)C2
InChIInChI=1S/C20H30N4O3/c1-2-7-24-18-4-3-16(14-17(18)19(21-24)20(25)26)22-8-5-15(6-9-22)23-10-12-27-13-11-23/h2,15-16H,1,3-14H2,(H,25,26)
InChIKeyFINZKOFKWUFWKT-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.42
Rot. Bonds5

About 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56701561) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56701561
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N1CCC(N3CCOCC3)CC1)C2
InChIInChI=1S/C20H30N4O3/c1-2-7-24-18-4-3-16(14-17(18)19(21-24)20(25)26)22-8-5-15(6-9-22)23-10-12-27-13-11-23/h2,15-16H,1,3-14H2,(H,25,26)
InChIKeyFINZKOFKWUFWKT-UHFFFAOYSA-N
XLogP1.42
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56701561) is 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CCC(N1CCC(N3CCOCC3)CC1)C2.
What is the InChIKey of 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is FINZKOFKWUFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-7-24-18-4-3-16(14-17(18)19(21-24)20(25)26)22-8-5-15(6-9-22)23-10-12-27-13-11-23/h2,15-16H,1,3-14H2,(H,25,26).
What are the key properties of 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 374.49 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56701561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).