3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

C22H24N4O4 — CID 55900275

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C22H24N4O4/c27-20(9-11-26-22(29)19-8-2-1-7-18(19)21(28)24-26)25(15-17-6-4-12-30-17)14-16-5-3-10-23-13-16/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,(H,24,28)
InChIKeyWRAUBUWMQAGDBV-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.68
Rot. Bonds7

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 55900275) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID55900275
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)N(Cc1cccnc1)CC1CCCO1
InChIInChI=1S/C22H24N4O4/c27-20(9-11-26-22(29)19-8-2-1-7-18(19)21(28)24-26)25(15-17-6-4-12-30-17)14-16-5-3-10-23-13-16/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,(H,24,28)
InChIKeyWRAUBUWMQAGDBV-UHFFFAOYSA-N
XLogP1.68
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968642
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 55900021
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55900273
3-ethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
CID 51966517
N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51966521
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 55900147
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 86824576
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899651
N-(oxolan-2-ylmethyl)-2-(3-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 55900794

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide (CID 55900275) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N(Cc1cccnc1)CC1CCCO1.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is WRAUBUWMQAGDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-20(9-11-26-22(29)19-8-2-1-7-18(19)21(28)24-26)25(15-17-6-4-12-30-17)14-16-5-3-10-23-13-16/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,(H,24,28).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 408.46 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 55900275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).