1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid

C18H22N2O4 — CID 142573618

IUPAC1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESC#CC/C=C\C=C=CCC(=O)NCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H22N2O4/c1-2-3-4-5-6-7-8-9-16(21)19-14-17(22)20-12-10-15(11-13-20)18(23)24/h1,4-6,8,15H,3,9-14H2,(H,19,21)(H,23,24)/b5-4-
InChIKeyOVPJUJJNRHEZOB-PLNGDYQASA-N
MW330.38 g/mol
LogP1.11
Rot. Bonds7

About 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 142573618) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID142573618
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESC#CC/C=C\C=C=CCC(=O)NCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C18H22N2O4/c1-2-3-4-5-6-7-8-9-16(21)19-14-17(22)20-12-10-15(11-13-20)18(23)24/h1,4-6,8,15H,3,9-14H2,(H,19,21)(H,23,24)/b5-4-
InChIKeyOVPJUJJNRHEZOB-PLNGDYQASA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid (CID 142573618) is 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid is C#CC/C=C\C=C=CCC(=O)NCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is OVPJUJJNRHEZOB-PLNGDYQASA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-3-4-5-6-7-8-9-16(21)19-14-17(22)20-12-10-15(11-13-20)18(23)24/h1,4-6,8,15H,3,9-14H2,(H,19,21)(H,23,24)/b5-4-.
What are the key properties of 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(6Z)-deca-3,4,6-trien-9-ynoyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142573618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).