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

C28H26N4O5 — CID 55342979

IUPACN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C28H26N4O5/c1-17(2)15-32-28(35)20-8-4-3-7-19(20)25(31-32)27(34)30-22-10-6-5-9-21(22)26(33)29-14-18-11-12-23-24(13-18)37-16-36-23/h3-13,17H,14-16H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyJWDTTYOSVJRQMW-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.96
Rot. Bonds7

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

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55342979) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55342979
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C28H26N4O5/c1-17(2)15-32-28(35)20-8-4-3-7-19(20)25(31-32)27(34)30-22-10-6-5-9-21(22)26(33)29-14-18-11-12-23-24(13-18)37-16-36-23/h3-13,17H,14-16H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyJWDTTYOSVJRQMW-UHFFFAOYSA-N
XLogP3.96
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 95049477
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 24555312
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methylpropyl)-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134797046
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60535051

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55342979) is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is JWDTTYOSVJRQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-17(2)15-32-28(35)20-8-4-3-7-19(20)25(31-32)27(34)30-22-10-6-5-9-21(22)26(33)29-14-18-11-12-23-24(13-18)37-16-36-23/h3-13,17H,14-16H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55342979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).