4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid

C20H24N2O3 — CID 57453916

IUPAC4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C20H24N2O3/c23-20(24)22-12-8-18(9-13-22)25-19-5-4-15-6-10-21(17-2-1-3-17)11-7-16(15)14-19/h1-5,14,18H,6-13H2,(H,23,24)
InChIKeyUAEGZASOEKUPBB-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.06
Rot. Bonds3

About 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid

4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid (PubChem CID 57453916) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid
PubChem CID57453916
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C20H24N2O3/c23-20(24)22-12-8-18(9-13-22)25-19-5-4-15-6-10-21(17-2-1-3-17)11-7-16(15)14-19/h1-5,14,18H,6-13H2,(H,23,24)
InChIKeyUAEGZASOEKUPBB-UHFFFAOYSA-N
XLogP3.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-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

4-naphthalen-2-yloxypiperidine-1-carboxylic acid
CID 18423340
5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazine-2-carboxylic acid
CID 57453920
4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidine-1-carboxylic acid
CID 89445047
4-(4-chloro-3-hydroxyphenoxy)piperidine-1-carboxylic acid
CID 135387758
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
CID 68509579
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 68502756
4-[(2-oxo-1H-pyridin-4-yl)oxy]piperidine-1-carboxylic acid
CID 91402575
4-[7-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperidine-1-carboxylic acid
CID 69260348
4-(4-chloroquinolin-7-yl)oxypiperidine-1-carboxylic acid
CID 174166454
4-(4-chloroquinolin-6-yl)oxypiperidine-1-carboxylic acid
CID 121318195
1-[5-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyrazin-2-yl]pyrrolidine-3-carbaldehyde
CID 87478524

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid (CID 57453916) is 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid is O=C(O)N1CCC(Oc2ccc3c(c2)CCN(C2=CC=C2)CC3)CC1.
What is the InChIKey of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid?
The InChIKey is UAEGZASOEKUPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-20(24)22-12-8-18(9-13-22)25-19-5-4-15-6-10-21(17-2-1-3-17)11-7-16(15)14-19/h1-5,14,18H,6-13H2,(H,23,24).
What are the key properties of 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid?
4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 57453916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).