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

C19H22N2O3 — CID 69308565

IUPACmethyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C)Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C19H22N2O3/c1-12(13-6-5-7-14(11-13)19(23)24-2)10-17-15-8-3-4-9-16(15)18(22)21-20-17/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,21,22)
InChIKeyNXBBEYCQXOZHTF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.78
Rot. Bonds4

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

methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate (PubChem CID 69308565) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate
PubChem CID69308565
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate
SMILESCOC(=O)c1cccc(C(C)Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C19H22N2O3/c1-12(13-6-5-7-14(11-13)19(23)24-2)10-17-15-8-3-4-9-16(15)18(22)21-20-17/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,21,22)
InChIKeyNXBBEYCQXOZHTF-UHFFFAOYSA-N
XLogP2.78
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate
CID 69044843
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-(dibromomethyl)benzoate
CID 11174289
4-ethoxy-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69045819
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
N-[3-[3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]phenyl]acetamide
CID 69090702
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 69044242
ethane;4-ethyl-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 158466722
methyl 3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylamino)benzoate
CID 110388929
methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
CID 14995040

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate?
The IUPAC name of methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate (CID 69308565) is methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate?
The canonical SMILES for methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate is COC(=O)c1cccc(C(C)Cc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate?
The InChIKey is NXBBEYCQXOZHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12(13-6-5-7-14(11-13)19(23)24-2)10-17-15-8-3-4-9-16(15)18(22)21-20-17/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate?
methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate has a molecular weight of 326.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)propan-2-yl]benzoate is sourced from PubChem (CID 69308565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).