2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride

C27H34Cl2N4O3 — CID 131739702

IUPAC2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride
SMILESCOCCNC(=O)C(C)(C)N1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-27(2,26(34)29-14-16-35-3)31-15-6-7-21(31)18-32-25(33)23-9-5-4-8-22(23)24(30-32)17-19-10-12-20(28)13-11-19;/h4-5,8-13,21H,6-7,14-18H2,1-3H3,(H,29,34);1H/t21-;/m1./s1
InChIKeyXWTZMCUDQIVHIR-ZMBIFBSDSA-N
MW533.50 g/mol
LogP4.07
Rot. Bonds9

About 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride

2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride (PubChem CID 131739702) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride
PubChem CID131739702
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Name2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride
SMILESCOCCNC(=O)C(C)(C)N1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIInChI=1S/C27H33ClN4O3.ClH/c1-27(2,26(34)29-14-16-35-3)31-15-6-7-21(31)18-32-25(33)23-9-5-4-8-22(23)24(30-32)17-19-10-12-20(28)13-11-19;/h4-5,8-13,21H,6-7,14-18H2,1-3H3,(H,29,34);1H/t21-;/m1./s1
InChIKeyXWTZMCUDQIVHIR-ZMBIFBSDSA-N
XLogP4.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride?
The IUPAC name of 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride (CID 131739702) is 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride.
What is the SMILES notation for 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride?
The canonical SMILES for 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride is COCCNC(=O)C(C)(C)N1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl.
What is the InChIKey of 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride?
The InChIKey is XWTZMCUDQIVHIR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H33ClN4O3.ClH/c1-27(2,26(34)29-14-16-35-3)31-15-6-7-21(31)18-32-25(33)23-9-5-4-8-22(23)24(30-32)17-19-10-12-20(28)13-11-19;/h4-5,8-13,21H,6-7,14-18H2,1-3H3,(H,29,34);1H/t21-;/m1./s1.
What are the key properties of 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride?
2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride has a molecular weight of 533.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 131739702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).