4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid

C26H32N2O3 — CID 134788188

IUPAC4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCCN2CCc2ccccc2)C1
InChIInChI=1S/C26H32N2O3/c29-24(12-13-25(30)31)27-19-23-11-5-4-10-22(23)18-26(20-27)15-6-7-16-28(26)17-14-21-8-2-1-3-9-21/h1-5,8-11H,6-7,12-20H2,(H,30,31)
InChIKeyHOWDKWPRKYZXKB-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.90
Rot. Bonds6

About 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid

4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid (PubChem CID 134788188) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid
PubChem CID134788188
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCCN2CCc2ccccc2)C1
InChIInChI=1S/C26H32N2O3/c29-24(12-13-25(30)31)27-19-23-11-5-4-10-22(23)18-26(20-27)15-6-7-16-28(26)17-14-21-8-2-1-3-9-21/h1-5,8-11H,6-7,12-20H2,(H,30,31)
InChIKeyHOWDKWPRKYZXKB-UHFFFAOYSA-N
XLogP3.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
6-[(4-Benzyl-1-piperazinyl)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 2912153
4-[4-(Diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid
CID 1211828
4-[[4-(Dimethylamino)-1,4-diphenylcyclohexyl]-methylamino]-4-oxobutanoic acid
CID 44253701
1-Piperazinebutanoic acid, gamma-oxo-4-((2-(phenylmethyl)phenyl)methyl)-, (Z)-2-butenedioate,hydrate (2:2:1)
CID 6445602
4-(4-Benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 2761126
4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid
CID 2814973
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one
CID 134789077
1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)butan-1-one
CID 134789540
4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid
CID 134790146
4-[4-(9-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]butanoic acid
CID 44213911
Cyclohexanecarboxylic acid, 2-[[4-(diphenylmethyl)-1-piperazinyl]carbonyl]-
CID 2933541

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid (CID 134788188) is 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid is O=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCCN2CCc2ccccc2)C1.
What is the InChIKey of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid?
The InChIKey is HOWDKWPRKYZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c29-24(12-13-25(30)31)27-19-23-11-5-4-10-22(23)18-26(20-27)15-6-7-16-28(26)17-14-21-8-2-1-3-9-21/h1-5,8-11H,6-7,12-20H2,(H,30,31).
What are the key properties of 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid?
4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid has a molecular weight of 420.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid is sourced from PubChem (CID 134788188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).