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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxy-1-adamantyl)-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-en-1-one
CID 126802475
1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one
CID 69163412
(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
CID 19571273
1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 72741547
2-(4-cyclopropylpiperazin-1-yl)quinoline-3-carbaldehyde
CID 61441804
1-[3-(methylamino)quinoxalin-2-yl]piperidine-4-carboxylic acid
CID 71648035
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924
(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 134811826
1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
CID 174215132
1-(6-hydroxyquinazolin-2-yl)piperidine-4-carboxylic acid
CID 57407163
2-morpholin-4-yl-2-oxo-N-[4-[(E)-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-enoyl]phenyl]acetamide
CID 11684723
(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one
CID 156580186

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).