2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one

C22H22N4O2 — CID 78084845

IUPAC2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one
SMILESCc1nn(-c2cccc(C(=O)N3CCC4CNCC43)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N4O2/c1-14-18-7-2-3-8-19(18)22(28)26(24-14)17-6-4-5-15(11-17)21(27)25-10-9-16-12-23-13-20(16)25/h2-8,11,16,20,23H,9-10,12-13H2,1H3
InChIKeyNUTGQRTYIIOTEG-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.13
Rot. Bonds2

About 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one

2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one (PubChem CID 78084845) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one
PubChem CID78084845
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one
SMILESCc1nn(-c2cccc(C(=O)N3CCC4CNCC43)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H22N4O2/c1-14-18-7-2-3-8-19(18)22(28)26(24-14)17-6-4-5-15(11-17)21(27)25-10-9-16-12-23-13-20(16)25/h2-8,11,16,20,23H,9-10,12-13H2,1H3
InChIKeyNUTGQRTYIIOTEG-UHFFFAOYSA-N
XLogP2.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one (CID 78084845) is 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one is Cc1nn(-c2cccc(C(=O)N3CCC4CNCC43)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one?
The InChIKey is NUTGQRTYIIOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-18-7-2-3-8-19(18)22(28)26(24-14)17-6-4-5-15(11-17)21(27)25-10-9-16-12-23-13-20(16)25/h2-8,11,16,20,23H,9-10,12-13H2,1H3.
What are the key properties of 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one?
2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one has a molecular weight of 374.44 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)phenyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 78084845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).