2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide

C16H20N4O2 — CID 66966349

IUPAC2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCn1cccc1
InChIInChI=1S/C16H20N4O2/c21-15(17-7-10-20-8-3-4-9-20)11-14-12-5-1-2-6-13(12)16(22)19-18-14/h3-4,8-9H,1-2,5-7,10-11H2,(H,17,21)(H,19,22)
InChIKeyHPMKJGKQRORPOV-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.81
Rot. Bonds5

About 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide

2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide (PubChem CID 66966349) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide
PubChem CID66966349
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCn1cccc1
InChIInChI=1S/C16H20N4O2/c21-15(17-7-10-20-8-3-4-9-20)11-14-12-5-1-2-6-13(12)16(22)19-18-14/h3-4,8-9H,1-2,5-7,10-11H2,(H,17,21)(H,19,22)
InChIKeyHPMKJGKQRORPOV-UHFFFAOYSA-N
XLogP0.81
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide?
The IUPAC name of 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide (CID 66966349) is 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide.
What is the SMILES notation for 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide?
The canonical SMILES for 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide is O=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCn1cccc1.
What is the InChIKey of 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide?
The InChIKey is HPMKJGKQRORPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-15(17-7-10-20-8-3-4-9-20)11-14-12-5-1-2-6-13(12)16(22)19-18-14/h3-4,8-9H,1-2,5-7,10-11H2,(H,17,21)(H,19,22).
What are the key properties of 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide?
2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide has a molecular weight of 300.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-(2-pyrrol-1-ylethyl)acetamide is sourced from PubChem (CID 66966349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).