methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate

C18H21N3O5 — CID 166198112

IUPACmethyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1n[nH]c(=O)c2ccccc12)C1CCOCC1
InChIInChI=1S/C18H21N3O5/c1-25-18(24)14(11-6-8-26-9-7-11)10-19-17(23)15-12-4-2-3-5-13(12)16(22)21-20-15/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyCCNCIQRPCSSVMQ-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.87
Rot. Bonds5

About methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate

methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate (PubChem CID 166198112) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate
PubChem CID166198112
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namemethyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1n[nH]c(=O)c2ccccc12)C1CCOCC1
InChIInChI=1S/C18H21N3O5/c1-25-18(24)14(11-6-8-26-9-7-11)10-19-17(23)15-12-4-2-3-5-13(12)16(22)21-20-15/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyCCNCIQRPCSSVMQ-UHFFFAOYSA-N
XLogP0.87
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate 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 methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate (CID 166198112) is methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate is COC(=O)C(CNC(=O)c1n[nH]c(=O)c2ccccc12)C1CCOCC1.
What is the InChIKey of methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate?
The InChIKey is CCNCIQRPCSSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-25-18(24)14(11-6-8-26-9-7-11)10-19-17(23)15-12-4-2-3-5-13(12)16(22)21-20-15/h2-5,11,14H,6-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate?
methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate has a molecular weight of 359.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-yl)-3-[(4-oxo-3H-phthalazine-1-carbonyl)amino]propanoate is sourced from PubChem (CID 166198112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).