1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid

C28H32N2O3 — CID 126803999

IUPAC1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccccc3cc2C=CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H32N2O3/c31-25(28-15-18-11-19(16-28)13-20(12-18)17-28)6-5-23-14-22-3-1-2-4-24(22)29-26(23)30-9-7-21(8-10-30)27(32)33/h1-6,14,18-21H,7-13,15-17H2,(H,32,33)
InChIKeyJZUCNYCBQSHUNX-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.33
Rot. Bonds5

About 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid

1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 126803999) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid
PubChem CID126803999
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccccc3cc2C=CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H32N2O3/c31-25(28-15-18-11-19(16-28)13-20(12-18)17-28)6-5-23-14-22-3-1-2-4-24(22)29-26(23)30-9-7-21(8-10-30)27(32)33/h1-6,14,18-21H,7-13,15-17H2,(H,32,33)
InChIKeyJZUCNYCBQSHUNX-UHFFFAOYSA-N
XLogP5.33
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.33
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 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid (CID 126803999) is 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc3ccccc3cc2C=CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is JZUCNYCBQSHUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c31-25(28-15-18-11-19(16-28)13-20(12-18)17-28)6-5-23-14-22-3-1-2-4-24(22)29-26(23)30-9-7-21(8-10-30)27(32)33/h1-6,14,18-21H,7-13,15-17H2,(H,32,33).
What are the key properties of 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid?
1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-adamantyl)-3-oxoprop-1-enyl]quinolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126803999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).