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

C26H32N2O3 — CID 134788803

IUPAC5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C26H32N2O3/c29-24(12-6-13-25(30)31)28-18-23-11-5-4-10-22(23)16-26(20-28)14-7-15-27(19-26)17-21-8-2-1-3-9-21/h1-5,8-11H,6-7,12-20H2,(H,30,31)
InChIKeyIZDVNVRMYYFYRZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.11
Rot. Bonds6

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

5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid (PubChem CID 134788803) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
PubChem CID134788803
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C26H32N2O3/c29-24(12-6-13-25(30)31)28-18-23-11-5-4-10-22(23)16-26(20-28)14-7-15-27(19-26)17-21-8-2-1-3-9-21/h1-5,8-11H,6-7,12-20H2,(H,30,31)
InChIKeyIZDVNVRMYYFYRZ-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-{2-[4-(Diphenylmethyl)piperazin-1-Yl]-2-Oxoethyl}cyclopentyl)acetic Acid
CID 2809698
5-(Dibenzylamino)-5-oxopentanoic acid
CID 2173499
5-(4-Benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
CID 661389
2-phenyl-1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)ethanone
CID 134787705
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-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 2814975
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
5-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
CID 134787972

Frequently Asked Questions

What is the IUPAC name of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid (CID 134788803) is 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
The InChIKey is IZDVNVRMYYFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c29-24(12-6-13-25(30)31)28-18-23-11-5-4-10-22(23)16-26(20-28)14-7-15-27(19-26)17-21-8-2-1-3-9-21/h1-5,8-11H,6-7,12-20H2,(H,30,31).
What are the key properties of 5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid?
5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid has a molecular weight of 420.55 g/mol, XLogP of 4.11, 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-4,3'-piperidine]-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 134788803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).