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

C28H36N2O3 — CID 134791043

IUPAC5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(CCN2CCCCC23Cc2ccccc2CN(C(=O)CCCC(=O)O)C3)cc1
InChIInChI=1S/C28H36N2O3/c1-22-11-13-23(14-12-22)15-18-30-17-5-4-16-28(30)19-24-7-2-3-8-25(24)20-29(21-28)26(31)9-6-10-27(32)33/h2-3,7-8,11-14H,4-6,9-10,15-21H2,1H3,(H,32,33)
InChIKeyORFZEQJNASVFRI-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.60
Rot. Bonds7

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

5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid (PubChem CID 134791043) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
PubChem CID134791043
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(CCN2CCCCC23Cc2ccccc2CN(C(=O)CCCC(=O)O)C3)cc1
InChIInChI=1S/C28H36N2O3/c1-22-11-13-23(14-12-22)15-18-30-17-5-4-16-28(30)19-24-7-2-3-8-25(24)20-29(21-28)26(31)9-6-10-27(32)33/h2-3,7-8,11-14H,4-6,9-10,15-21H2,1H3,(H,32,33)
InChIKeyORFZEQJNASVFRI-UHFFFAOYSA-N
XLogP4.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid (CID 134791043) is 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid is Cc1ccc(CCN2CCCCC23Cc2ccccc2CN(C(=O)CCCC(=O)O)C3)cc1.
What is the InChIKey of 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
The InChIKey is ORFZEQJNASVFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-22-11-13-23(14-12-22)15-18-30-17-5-4-16-28(30)19-24-7-2-3-8-25(24)20-29(21-28)26(31)9-6-10-27(32)33/h2-3,7-8,11-14H,4-6,9-10,15-21H2,1H3,(H,32,33).
What are the key properties of 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid has a molecular weight of 448.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 134791043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).