4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid

C23H25N3O3 — CID 70774741

IUPAC4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
SMILESC=CCn1cc(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cn1
InChIInChI=1S/C23H25N3O3/c1-2-11-26-17-18(15-24-26)16-25-12-9-23(10-13-25,22(27)28)29-21-8-7-19-5-3-4-6-20(19)14-21/h2-8,14-15,17H,1,9-13,16H2,(H,27,28)
InChIKeyPIKUTUSAGONHQY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.72
Rot. Bonds7

About 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid

4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 70774741) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
PubChem CID70774741
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
SMILESC=CCn1cc(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cn1
InChIInChI=1S/C23H25N3O3/c1-2-11-26-17-18(15-24-26)16-25-12-9-23(10-13-25,22(27)28)29-21-8-7-19-5-3-4-6-20(19)14-21/h2-8,14-15,17H,1,9-13,16H2,(H,27,28)
InChIKeyPIKUTUSAGONHQY-UHFFFAOYSA-N
XLogP3.72
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-ethylpyrimidin-5-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70710195
2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287821
1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70719777
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163309505
(4R)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151517
(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151516
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
1-methyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56748081
4-(4-chlorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
CID 70738535
4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
CID 56907901
4-naphthalen-2-yloxy-1-piperidin-3-ylpiperidine-4-carboxylic acid
CID 56892945
4-(2,3-dihydro-1H-inden-5-yloxy)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
CID 70736479

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid (CID 70774741) is 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid is C=CCn1cc(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cn1.
What is the InChIKey of 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is PIKUTUSAGONHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-11-26-17-18(15-24-26)16-25-12-9-23(10-13-25,22(27)28)29-21-8-7-19-5-3-4-6-20(19)14-21/h2-8,14-15,17H,1,9-13,16H2,(H,27,28).
What are the key properties of 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70774741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).