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

C27H34N2O3 — CID 134790146

IUPAC4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(CCN2CCCCC23Cc2ccccc2CN(C(=O)CCC(=O)O)C3)cc1
InChIInChI=1S/C27H34N2O3/c1-21-8-10-22(11-9-21)14-17-29-16-5-4-15-27(29)18-23-6-2-3-7-24(23)19-28(20-27)25(30)12-13-26(31)32/h2-3,6-11H,4-5,12-20H2,1H3,(H,31,32)
InChIKeyKNIOGMDICHYHDJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.21
Rot. Bonds6

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

4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid (PubChem CID 134790146) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid
PubChem CID134790146
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(CCN2CCCCC23Cc2ccccc2CN(C(=O)CCC(=O)O)C3)cc1
InChIInChI=1S/C27H34N2O3/c1-21-8-10-22(11-9-21)14-17-29-16-5-4-15-27(29)18-23-6-2-3-7-24(23)19-28(20-27)25(30)12-13-26(31)32/h2-3,6-11H,4-5,12-20H2,1H3,(H,31,32)
InChIKeyKNIOGMDICHYHDJ-UHFFFAOYSA-N
XLogP4.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
4-[4-(9H-fluoren-9-yl)piperazin-1-yl]-4-oxobutanoic acid
CID 2814973
4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid
CID 134788188
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)-4-(dimethylamino)butan-1-one
CID 134789077
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
6-{[4-(4-Methylbenzyl)piperazin-1-yl]carbonyl}cyclohex-3-ene-1-carboxylic acid
CID 6464497
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)ethanone
CID 134787430
5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid
CID 134787951
4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]butanoic acid
CID 134788089

Frequently Asked Questions

What is the IUPAC name of 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid (CID 134790146) is 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid is Cc1ccc(CCN2CCCCC23Cc2ccccc2CN(C(=O)CCC(=O)O)C3)cc1.
What is the InChIKey of 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid?
The InChIKey is KNIOGMDICHYHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-21-8-10-22(11-9-21)14-17-29-16-5-4-15-27(29)18-23-6-2-3-7-24(23)19-28(20-27)25(30)12-13-26(31)32/h2-3,6-11H,4-5,12-20H2,1H3,(H,31,32).
What are the key properties of 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid?
4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid has a molecular weight of 434.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1'-[2-(4-methylphenyl)ethyl]spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134790146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).