methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate

C16H17N3O3 — CID 69042914

IUPACmethyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1
InChIInChI=1S/C16H17N3O3/c1-22-16(21)13-7-6-10(9-17-13)8-14-11-4-2-3-5-12(11)15(20)19-18-14/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyYLXIKGSYYUBPFU-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.42
Rot. Bonds3

About methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate

methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate (PubChem CID 69042914) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate
PubChem CID69042914
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1
InChIInChI=1S/C16H17N3O3/c1-22-16(21)13-7-6-10(9-17-13)8-14-11-4-2-3-5-12(11)15(20)19-18-14/h6-7,9H,2-5,8H2,1H3,(H,19,20)
InChIKeyYLXIKGSYYUBPFU-UHFFFAOYSA-N
XLogP1.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate 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 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate (CID 69042914) is methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate is COC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cn1.
What is the InChIKey of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate?
The InChIKey is YLXIKGSYYUBPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-22-16(21)13-7-6-10(9-17-13)8-14-11-4-2-3-5-12(11)15(20)19-18-14/h6-7,9H,2-5,8H2,1H3,(H,19,20).
What are the key properties of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate?
methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 69042914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).