N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride

C28H34Cl2N4O3 — CID 24961028

About N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride

N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride (PubChem CID 24961028) has the molecular formula C28H34Cl2N4O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride
• PubChem CID: 24961028
• Molecular Formula: C28H34Cl2N4O3
• Molecular Weight: 545.51 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride
• SMILES: Cl.O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCOC1
• InChI: InChI=1S/C28H33ClN4O3.ClH/c29-22-11-9-20(10-12-22)17-26-24-7-1-2-8-25(24)28(35)33(31-26)18-23-6-3-14-32(23)15-13-30-27(34)21-5-4-16-36-19-21;/h1-2,7-12,21,23H,3-6,13-19H2,(H,30,34);1H/t21?,23-;/m1./s1
• InChIKey: IXLKJODXSZXZRD-PZFASQSNSA-N
• XLogP: 4.07
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride?

The IUPAC name of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride (CID 24961028) is N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride?

The canonical SMILES for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride is Cl.O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCOC1.

What is the InChIKey of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride?

The InChIKey is IXLKJODXSZXZRD-PZFASQSNSA-N. The full InChI is InChI=1S/C28H33ClN4O3.ClH/c29-22-11-9-20(10-12-22)17-26-24-7-1-2-8-25(24)28(35)33(31-26)18-23-6-3-14-32(23)15-13-30-27(34)21-5-4-16-36-19-21;/h1-2,7-12,21,23H,3-6,13-19H2,(H,30,34);1H/t21?,23-;/m1./s1.

What are the key properties of N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride?

N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride has a molecular weight of 545.51 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]ethyl]oxane-3-carboxamide;hydrochloride is sourced from PubChem (CID 24961028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).