2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

C25H23ClN4O3 — CID 129457524

About 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 129457524) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
• PubChem CID: 129457524
• Molecular Formula: C25H23ClN4O3
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.15
• IUPAC Name: 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
• SMILES: O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1
• InChI: InChI=1S/C25H23ClN4O3/c26-20-9-7-17(8-10-20)12-21-14-27-24(33-21)19-5-3-11-29(15-19)23(31)16-30-25(32)22-6-2-1-4-18(22)13-28-30/h1-2,4,6-10,13-14,19H,3,5,11-12,15-16H2/t19-/m0/s1
• InChIKey: PUPNEXJTBXGJAI-IBGZPJMESA-N
• XLogP: 4.03
• TPSA: 81.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

The IUPAC name of 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 129457524) is 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one.

What is the SMILES notation for 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

The canonical SMILES for 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1.

What is the InChIKey of 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

The InChIKey is PUPNEXJTBXGJAI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23ClN4O3/c26-20-9-7-17(8-10-20)12-21-14-27-24(33-21)19-5-3-11-29(15-19)23(31)16-30-25(32)22-6-2-1-4-18(22)13-28-30/h1-2,4,6-10,13-14,19H,3,5,11-12,15-16H2/t19-/m0/s1.

What are the key properties of 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one?

2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 462.94 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 129457524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).