N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C23H25N3O4 — CID 95049477

IUPACN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC(C)(C)c2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-14(2)12-26-22(28)17-8-6-5-7-16(17)20(25-26)21(27)24-23(3,4)15-9-10-18-19(11-15)30-13-29-18/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyXLPZOLPWSLRTPN-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.45
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 95049477) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID95049477
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC(C)(C)c2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-14(2)12-26-22(28)17-8-6-5-7-16(17)20(25-26)21(27)24-23(3,4)15-9-10-18-19(11-15)30-13-29-18/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyXLPZOLPWSLRTPN-UHFFFAOYSA-N
XLogP3.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55342979
N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 110002505
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 111596732
3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
CID 2094928

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 95049477) is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NC(C)(C)c2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is XLPZOLPWSLRTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(2)12-26-22(28)17-8-6-5-7-16(17)20(25-26)21(27)24-23(3,4)15-9-10-18-19(11-15)30-13-29-18/h5-11,14H,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 95049477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).