N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide

C22H22N4O4 — CID 90490237

IUPACN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N4O4/c27-21(13-15-9-11-17(12-10-15)26(29)30)23-14-20-18-7-3-4-8-19(18)22(28)25(24-20)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,23,27)
InChIKeyGULWZQBFAUIXBK-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.28
Rot. Bonds6

About N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide

N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide (PubChem CID 90490237) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide
PubChem CID90490237
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N4O4/c27-21(13-15-9-11-17(12-10-15)26(29)30)23-14-20-18-7-3-4-8-19(18)22(28)25(24-20)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,23,27)
InChIKeyGULWZQBFAUIXBK-UHFFFAOYSA-N
XLogP3.28
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide (CID 90490237) is N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1nn(C2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is GULWZQBFAUIXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-21(13-15-9-11-17(12-10-15)26(29)30)23-14-20-18-7-3-4-8-19(18)22(28)25(24-20)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,23,27).
What are the key properties of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide?
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 406.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 90490237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).