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

C25H36N2O3 — CID 134787245

IUPAC5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCCC2)C1
InChIInChI=1S/C25H36N2O3/c28-23(12-7-13-24(29)30)26-18-22-11-4-3-10-21(22)16-25(19-26)14-5-6-15-27(25)17-20-8-1-2-9-20/h3-4,10-11,20H,1-2,5-9,12-19H2,(H,29,30)
InChIKeyVVQCUVIKUWGISG-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.24
Rot. Bonds6

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

5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid (PubChem CID 134787245) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
PubChem CID134787245
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCCC2)C1
InChIInChI=1S/C25H36N2O3/c28-23(12-7-13-24(29)30)26-18-22-11-4-3-10-21(22)16-25(19-26)14-5-6-15-27(25)17-20-8-1-2-9-20/h3-4,10-11,20H,1-2,5-9,12-19H2,(H,29,30)
InChIKeyVVQCUVIKUWGISG-UHFFFAOYSA-N
XLogP4.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.24
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-(4-Benzhydrylpiperazin-1-yl)-5-oxopentanoic acid
CID 661389
cyclopentyl-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)methanone
CID 118740545
cyclopentyl-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)methanone
CID 134787331
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-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
5-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-5-oxopentanoic acid
CID 134788066

Frequently Asked Questions

What is the IUPAC name of 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid (CID 134787245) is 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1Cc2ccccc2CC2(CCCCN2CC2CCCC2)C1.
What is the InChIKey of 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
The InChIKey is VVQCUVIKUWGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c28-23(12-7-13-24(29)30)26-18-22-11-4-3-10-21(22)16-25(19-26)14-5-6-15-27(25)17-20-8-1-2-9-20/h3-4,10-11,20H,1-2,5-9,12-19H2,(H,29,30).
What are the key properties of 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid?
5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid has a molecular weight of 412.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1'-(cyclopentylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 134787245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).