ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C26H27N3O4 — CID 25450867

About ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 25450867) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• PubChem CID: 25450867
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
• InChI: InChI=1S/C26H27N3O4/c1-2-33-25(32)26(15-8-12-19-10-4-3-5-11-19)16-9-17-29(18-26)24(31)22-20-13-6-7-14-21(20)23(30)28-27-22/h3-8,10-14H,2,9,15-18H2,1H3,(H,28,30)/b12-8+/t26-/m1/s1
• InChIKey: XUMGPXSFRLQSTP-XVMYRHOCSA-N
• XLogP: 3.81
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 25450867) is ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1.

What is the InChIKey of ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The InChIKey is XUMGPXSFRLQSTP-XVMYRHOCSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-2-33-25(32)26(15-8-12-19-10-4-3-5-11-19)16-9-17-29(18-26)24(31)22-20-13-6-7-14-21(20)23(30)28-27-22/h3-8,10-14H,2,9,15-18H2,1H3,(H,28,30)/b12-8+/t26-/m1/s1.

What are the key properties of ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 25450867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).