1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid

C25H22N2O4 — CID 67013380

IUPAC1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(C=Cc1ccc2ccccc2n1)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H22N2O4/c28-23(12-11-21-10-9-17-3-1-2-4-22(17)26-21)18-5-7-19(8-6-18)24(29)27-15-13-20(14-16-27)25(30)31/h1-12,20H,13-16H2,(H,30,31)
InChIKeyHVNRQGWHOKCUIG-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid

1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 67013380) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID67013380
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(C=Cc1ccc2ccccc2n1)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C25H22N2O4/c28-23(12-11-21-10-9-17-3-1-2-4-22(17)26-21)18-5-7-19(8-6-18)24(29)27-15-13-20(14-16-27)25(30)31/h1-12,20H,13-16H2,(H,30,31)
InChIKeyHVNRQGWHOKCUIG-UHFFFAOYSA-N
XLogP4.07
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.07
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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Related Compounds

(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
1-[4-[(E)-3-quinolin-2-ylprop-2-enoyl]benzoyl]pyrrolidine-2-carboxamide
CID 11538566
1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 74395294
(E)-1-naphthalen-2-yl-3-quinolin-2-ylprop-2-en-1-one
CID 66760009
N,N-dimethyl-1-[4-(3-quinoxalin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxamide
CID 67014900
3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-1-quinolin-2-ylprop-2-en-1-one
CID 67013153
(E)-1-[4-(4-hydroxyiminopiperidine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11531426
1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 67013230
(E)-1-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11662362
1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 129009461
4-hydroxy-3-[(E)-3-[4-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]benzoic acid
CID 10622076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid (CID 67013380) is 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid is O=C(C=Cc1ccc2ccccc2n1)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is HVNRQGWHOKCUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(12-11-21-10-9-17-3-1-2-4-22(17)26-21)18-5-7-19(8-6-18)24(29)27-15-13-20(14-16-27)25(30)31/h1-12,20H,13-16H2,(H,30,31).
What are the key properties of 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid?
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67013380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).