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

C25H30N2O3 — CID 134788170

IUPAC4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C25H30N2O3/c28-23(11-12-24(29)30)27-17-22-10-5-4-9-21(22)15-25(19-27)13-6-14-26(18-25)16-20-7-2-1-3-8-20/h1-5,7-10H,6,11-19H2,(H,29,30)
InChIKeyGJQJQTFCJUXGMV-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.72
Rot. Bonds5

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

4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid (PubChem CID 134788170) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid
PubChem CID134788170
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C25H30N2O3/c28-23(11-12-24(29)30)27-17-22-10-5-4-9-21(22)15-25(19-27)13-6-14-26(18-25)16-20-7-2-1-3-8-20/h1-5,7-10H,6,11-19H2,(H,29,30)
InChIKeyGJQJQTFCJUXGMV-UHFFFAOYSA-N
XLogP3.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid (CID 134788170) is 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1Cc2ccccc2CC2(CCCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid?
The InChIKey is GJQJQTFCJUXGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-23(11-12-24(29)30)27-17-22-10-5-4-9-21(22)15-25(19-27)13-6-14-26(18-25)16-20-7-2-1-3-8-20/h1-5,7-10H,6,11-19H2,(H,29,30).
What are the key properties of 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid?
4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid has a molecular weight of 406.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 134788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).