methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate

C23H23N3O4 — CID 71779523

IUPACmethyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H23N3O4/c1-30-23(29)16-12-10-15(11-13-16)21(27)24-14-20-18-8-4-5-9-19(18)22(28)26(25-20)17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14H2,1H3,(H,24,27)
InChIKeyJGVULAAPYXZVPZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.23
Rot. Bonds5

About methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate

methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate (PubChem CID 71779523) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate
PubChem CID71779523
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H23N3O4/c1-30-23(29)16-12-10-15(11-13-16)21(27)24-14-20-18-8-4-5-9-19(18)22(28)26(25-20)17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14H2,1H3,(H,24,27)
InChIKeyJGVULAAPYXZVPZ-UHFFFAOYSA-N
XLogP3.23
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate (CID 71779523) is methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate?
The InChIKey is JGVULAAPYXZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-30-23(29)16-12-10-15(11-13-16)21(27)24-14-20-18-8-4-5-9-19(18)22(28)26(25-20)17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14H2,1H3,(H,24,27).
What are the key properties of methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate?
methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyclopentyl-4-oxophthalazin-1-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 71779523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).