4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one

C22H24N4O3 — CID 110223400

IUPAC4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one
SMILESCn1cccc1C1(O)CCCC2CN(C(=O)c3n[nH]c(=O)c4ccccc34)CC21
InChIInChI=1S/C22H24N4O3/c1-25-11-5-9-18(25)22(29)10-4-6-14-12-26(13-17(14)22)21(28)19-15-7-2-3-8-16(15)20(27)24-23-19/h2-3,5,7-9,11,14,17,29H,4,6,10,12-13H2,1H3,(H,24,27)
InChIKeyIEXMJOOJBYNKBL-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.02
Rot. Bonds2

About 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one

4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one (PubChem CID 110223400) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one
PubChem CID110223400
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one
SMILESCn1cccc1C1(O)CCCC2CN(C(=O)c3n[nH]c(=O)c4ccccc34)CC21
InChIInChI=1S/C22H24N4O3/c1-25-11-5-9-18(25)22(29)10-4-6-14-12-26(13-17(14)22)21(28)19-15-7-2-3-8-16(15)20(27)24-23-19/h2-3,5,7-9,11,14,17,29H,4,6,10,12-13H2,1H3,(H,24,27)
InChIKeyIEXMJOOJBYNKBL-UHFFFAOYSA-N
XLogP2.02
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one (CID 110223400) is 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one is Cn1cccc1C1(O)CCCC2CN(C(=O)c3n[nH]c(=O)c4ccccc34)CC21.
What is the InChIKey of 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one?
The InChIKey is IEXMJOOJBYNKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-25-11-5-9-18(25)22(29)10-4-6-14-12-26(13-17(14)22)21(28)19-15-7-2-3-8-16(15)20(27)24-23-19/h2-3,5,7-9,11,14,17,29H,4,6,10,12-13H2,1H3,(H,24,27).
What are the key properties of 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one?
4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one has a molecular weight of 392.46 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-hydroxy-7-(1-methylpyrrol-2-yl)-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 110223400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).