5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid

C21H30N2O3 — CID 134787397

IUPAC5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid
SMILESCCCN1CCCC12Cc1ccccc1CN(C(=O)CCCC(=O)O)C2
InChIInChI=1S/C21H30N2O3/c1-2-12-23-13-6-11-21(23)14-17-7-3-4-8-18(17)15-22(16-21)19(24)9-5-10-20(25)26/h3-4,7-8H,2,5-6,9-16H2,1H3,(H,25,26)
InChIKeyVUCLWXKYYPPVCX-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.07
Rot. Bonds6

About 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid

5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid (PubChem CID 134787397) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid
PubChem CID134787397
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid
SMILESCCCN1CCCC12Cc1ccccc1CN(C(=O)CCCC(=O)O)C2
InChIInChI=1S/C21H30N2O3/c1-2-12-23-13-6-11-21(23)14-17-7-3-4-8-18(17)15-22(16-21)19(24)9-5-10-20(25)26/h3-4,7-8H,2,5-6,9-16H2,1H3,(H,25,26)
InChIKeyVUCLWXKYYPPVCX-UHFFFAOYSA-N
XLogP3.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid?
The IUPAC name of 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid (CID 134787397) is 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid is CCCN1CCCC12Cc1ccccc1CN(C(=O)CCCC(=O)O)C2.
What is the InChIKey of 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid?
The InChIKey is VUCLWXKYYPPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-12-23-13-6-11-21(23)14-17-7-3-4-8-18(17)15-22(16-21)19(24)9-5-10-20(25)26/h3-4,7-8H,2,5-6,9-16H2,1H3,(H,25,26).
What are the key properties of 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid?
5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)pentanoic acid is sourced from PubChem (CID 134787397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).