4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one

C25H27N5O5 — CID 2942090

IUPAC4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one
SMILESO=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1
InChIInChI=1S/C25H27N5O5/c31-23(28-10-4-1-5-11-28)17-29-25(32)20-7-3-2-6-19(20)24(26-29)18-8-9-21(22(16-18)30(33)34)27-12-14-35-15-13-27/h2-3,6-9,16H,1,4-5,10-15,17H2
InChIKeyYNJWNURPTDDXPA-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.82
Rot. Bonds5

About 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one

4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one (PubChem CID 2942090) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one
PubChem CID2942090
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one
SMILESO=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1
InChIInChI=1S/C25H27N5O5/c31-23(28-10-4-1-5-11-28)17-29-25(32)20-7-3-2-6-19(20)24(26-29)18-8-9-21(22(16-18)30(33)34)27-12-14-35-15-13-27/h2-3,6-9,16H,1,4-5,10-15,17H2
InChIKeyYNJWNURPTDDXPA-UHFFFAOYSA-N
XLogP2.82
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one?
The IUPAC name of 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one (CID 2942090) is 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one.
What is the SMILES notation for 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one?
The canonical SMILES for 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one is O=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1.
What is the InChIKey of 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one?
The InChIKey is YNJWNURPTDDXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c31-23(28-10-4-1-5-11-28)17-29-25(32)20-7-3-2-6-19(20)24(26-29)18-8-9-21(22(16-18)30(33)34)27-12-14-35-15-13-27/h2-3,6-9,16H,1,4-5,10-15,17H2.
What are the key properties of 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one?
4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one has a molecular weight of 477.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-yl-3-nitrophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)phthalazin-1-one is sourced from PubChem (CID 2942090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).