1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone

C19H22N4O — CID 97362597

IUPAC1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)Cc2ccccc2)nn1
InChIInChI=1S/C19H22N4O/c1-14-7-8-18(21-20-14)22-11-9-17-16(22)10-12-23(17)19(24)13-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3/t16-,17+/m0/s1
InChIKeyFXNJKJAPUXOHQT-DLBZAZTESA-N
MW322.41 g/mol
LogP2.21
Rot. Bonds3

About 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone

1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone (PubChem CID 97362597) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone
PubChem CID97362597
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)Cc2ccccc2)nn1
InChIInChI=1S/C19H22N4O/c1-14-7-8-18(21-20-14)22-11-9-17-16(22)10-12-23(17)19(24)13-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3/t16-,17+/m0/s1
InChIKeyFXNJKJAPUXOHQT-DLBZAZTESA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone (CID 97362597) is 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone is Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)Cc2ccccc2)nn1.
What is the InChIKey of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone?
The InChIKey is FXNJKJAPUXOHQT-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22N4O/c1-14-7-8-18(21-20-14)22-11-9-17-16(22)10-12-23(17)19(24)13-15-5-3-2-4-6-15/h2-8,16-17H,9-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone?
1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone has a molecular weight of 322.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-phenylethanone is sourced from PubChem (CID 97362597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).