N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide

C21H20N4O3 — CID 42690648

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(N2CCCC2)c2ccccc12
InChIInChI=1S/C21H20N4O3/c26-21(22-12-14-7-8-17-18(11-14)28-13-27-17)19-15-5-1-2-6-16(15)20(24-23-19)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,22,26)
InChIKeyNGOJYAHYFHNDLT-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.89
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide (PubChem CID 42690648) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
PubChem CID42690648
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(N2CCCC2)c2ccccc12
InChIInChI=1S/C21H20N4O3/c26-21(22-12-14-7-8-17-18(11-14)28-13-27-17)19-15-5-1-2-6-16(15)20(24-23-19)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,22,26)
InChIKeyNGOJYAHYFHNDLT-UHFFFAOYSA-N
XLogP2.89
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-piperidin-1-ylpyridazine-3-carboxamide
CID 71778537
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
4-piperidin-1-yl-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 42690593
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053999
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide (CID 42690648) is N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nnc(N2CCCC2)c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
The InChIKey is NGOJYAHYFHNDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(22-12-14-7-8-17-18(11-14)28-13-27-17)19-15-5-1-2-6-16(15)20(24-23-19)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.89, 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-pyrrolidin-1-ylphthalazine-1-carboxamide is sourced from PubChem (CID 42690648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).