N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C20H19N3O4 — CID 2597108

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-12(2)23-20(25)15-6-4-3-5-14(15)18(22-23)19(24)21-10-13-7-8-16-17(9-13)27-11-26-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyUFBPIMSWDIIQMQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.64
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 2597108) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID2597108
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-12(2)23-20(25)15-6-4-3-5-14(15)18(22-23)19(24)21-10-13-7-8-16-17(9-13)27-11-26-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyUFBPIMSWDIIQMQ-UHFFFAOYSA-N
XLogP2.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 2597108) is N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is UFBPIMSWDIIQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(2)23-20(25)15-6-4-3-5-14(15)18(22-23)19(24)21-10-13-7-8-16-17(9-13)27-11-26-16/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 2597108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).