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

C25H30N2O3 — CID 134789457

IUPAC5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN2Cc2ccccc2)C1
InChIInChI=1S/C25H30N2O3/c28-23(12-6-13-24(29)30)26-18-22-11-5-4-10-21(22)16-25(19-26)14-7-15-27(25)17-20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-19H2,(H,29,30)
InChIKeyYZAZMOLSOHHZTE-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.86
Rot. Bonds6

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

5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid (PubChem CID 134789457) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid
PubChem CID134789457
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN2Cc2ccccc2)C1
InChIInChI=1S/C25H30N2O3/c28-23(12-6-13-24(29)30)26-18-22-11-5-4-10-21(22)16-25(19-26)14-7-15-27(25)17-20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-19H2,(H,29,30)
InChIKeyYZAZMOLSOHHZTE-UHFFFAOYSA-N
XLogP3.86
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid
CID 118737702
5-(Dibenzylamino)-5-oxopentanoic acid
CID 2173499
5-(4-Benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
CID 661389
(2S)-1-[(2-benzylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 44427031
(2S)-5-oxo-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57393180
(2R)-5-oxo-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57403617
4-oxo-4-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]butanoic acid
CID 134788188
5-[4-(9H-fluoren-9-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 2814972
5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
CID 134787245
5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid
CID 134787397
5-[1'-(cyclohexylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]-5-oxopentanoic acid
CID 134787468
5-oxo-5-[1'-(2-phenylethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]pentanoic acid
CID 134787951

Frequently Asked Questions

What is the IUPAC name of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid (CID 134789457) is 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN2Cc2ccccc2)C1.
What is the InChIKey of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid?
The InChIKey is YZAZMOLSOHHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-23(12-6-13-24(29)30)26-18-22-11-5-4-10-21(22)16-25(19-26)14-7-15-27(25)17-20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-19H2,(H,29,30).
What are the key properties of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid?
5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid has a molecular weight of 406.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 134789457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).