3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide

C26H31ClN4O3 — CID 59410870

IUPAC3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H31ClN4O3/c1-34-16-13-28-25(32)12-15-30-14-4-5-21(30)18-31-26(33)23-7-3-2-6-22(23)24(29-31)17-19-8-10-20(27)11-9-19/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,28,32)
InChIKeyAXTUZHGTJDJVOZ-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.26
Rot. Bonds10

About 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide

3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 59410870) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
PubChem CID59410870
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H31ClN4O3/c1-34-16-13-28-25(32)12-15-30-14-4-5-21(30)18-31-26(33)23-7-3-2-6-22(23)24(29-31)17-19-8-10-20(27)11-9-19/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,28,32)
InChIKeyAXTUZHGTJDJVOZ-UHFFFAOYSA-N
XLogP3.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide (CID 59410870) is 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCN1CCCC1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is AXTUZHGTJDJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-34-16-13-28-25(32)12-15-30-14-4-5-21(30)18-31-26(33)23-7-3-2-6-22(23)24(29-31)17-19-8-10-20(27)11-9-19/h2-3,6-11,21H,4-5,12-18H2,1H3,(H,28,32).
What are the key properties of 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide?
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 483.01 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 59410870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).