5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid

C20H28N2O3 — CID 134788066

IUPAC5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
SMILESCN1CCCC2(Cc3ccccc3CN(C(=O)CCCC(=O)O)C2)C1
InChIInChI=1S/C20H28N2O3/c1-21-11-5-10-20(14-21)12-16-6-2-3-7-17(16)13-22(15-20)18(23)8-4-9-19(24)25/h2-3,6-7H,4-5,8-15H2,1H3,(H,24,25)
InChIKeyZAFIFRCOFBJULR-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.54
Rot. Bonds4

About 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid

5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid (PubChem CID 134788066) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
PubChem CID134788066
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
SMILESCN1CCCC2(Cc3ccccc3CN(C(=O)CCCC(=O)O)C2)C1
InChIInChI=1S/C20H28N2O3/c1-21-11-5-10-20(14-21)12-16-6-2-3-7-17(16)13-22(15-20)18(23)8-4-9-19(24)25/h2-3,6-7H,4-5,8-15H2,1H3,(H,24,25)
InChIKeyZAFIFRCOFBJULR-UHFFFAOYSA-N
XLogP2.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid (CID 134788066) is 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid is CN1CCCC2(Cc3ccccc3CN(C(=O)CCCC(=O)O)C2)C1.
What is the InChIKey of 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
The InChIKey is ZAFIFRCOFBJULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-21-11-5-10-20(14-21)12-16-6-2-3-7-17(16)13-22(15-20)18(23)8-4-9-19(24)25/h2-3,6-7H,4-5,8-15H2,1H3,(H,24,25).
What are the key properties of 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid has a molecular weight of 344.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 134788066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).