N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide

C21H22N4O3 — CID 5308583

IUPACN-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
SMILESO=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C21H22N4O3/c26-20(23-13-16-6-4-10-28-16)14-25-21(27)18-8-2-1-7-17(18)19(24-25)11-15-5-3-9-22-12-15/h1-3,5,7-9,12,16H,4,6,10-11,13-14H2,(H,23,26)
InChIKeyULGYIQDOQSDSMQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.68
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide

N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide (PubChem CID 5308583) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
PubChem CID5308583
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
SMILESO=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C21H22N4O3/c26-20(23-13-16-6-4-10-28-16)14-25-21(27)18-8-2-1-7-17(18)19(24-25)11-15-5-3-9-22-12-15/h1-3,5,7-9,12,16H,4,6,10-11,13-14H2,(H,23,26)
InChIKeyULGYIQDOQSDSMQ-UHFFFAOYSA-N
XLogP1.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide (CID 5308583) is N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide is O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide?
The InChIKey is ULGYIQDOQSDSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(23-13-16-6-4-10-28-16)14-25-21(27)18-8-2-1-7-17(18)19(24-25)11-15-5-3-9-22-12-15/h1-3,5,7-9,12,16H,4,6,10-11,13-14H2,(H,23,26).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide?
N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 5308583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).