3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride

C18H23ClN4O2 — CID 171707757

IUPAC3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)C1=NNC(=O)CC1.Cl
InChIInChI=1S/C18H22N4O2.ClH/c1-11-4-2-3-5-13(11)17-14-9-19-8-12(14)10-22(17)18(24)15-6-7-16(23)21-20-15;/h2-5,12,14,17,19H,6-10H2,1H3,(H,21,23);1H/t12-,14-,17+;/m0./s1
InChIKeyPSHDAIMLVIDZNK-DOZSWSKFSA-N
MW362.86 g/mol
LogP1.40
Rot. Bonds2

About 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride

3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride (PubChem CID 171707757) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride.

Molecular Properties

Compound Name3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
PubChem CID171707757
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
SMILESCc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)C1=NNC(=O)CC1.Cl
InChIInChI=1S/C18H22N4O2.ClH/c1-11-4-2-3-5-13(11)17-14-9-19-8-12(14)10-22(17)18(24)15-6-7-16(23)21-20-15;/h2-5,12,14,17,19H,6-10H2,1H3,(H,21,23);1H/t12-,14-,17+;/m0./s1
InChIKeyPSHDAIMLVIDZNK-DOZSWSKFSA-N
XLogP1.40
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride?
The IUPAC name of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride (CID 171707757) is 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride.
What is the SMILES notation for 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride?
The canonical SMILES for 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride is Cc1ccccc1[C@@H]1[C@H]2CNC[C@H]2CN1C(=O)C1=NNC(=O)CC1.Cl.
What is the InChIKey of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride?
The InChIKey is PSHDAIMLVIDZNK-DOZSWSKFSA-N. The full InChI is InChI=1S/C18H22N4O2.ClH/c1-11-4-2-3-5-13(11)17-14-9-19-8-12(14)10-22(17)18(24)15-6-7-16(23)21-20-15;/h2-5,12,14,17,19H,6-10H2,1H3,(H,21,23);1H/t12-,14-,17+;/m0./s1.
What are the key properties of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride?
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride has a molecular weight of 362.86 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride is sourced from PubChem (CID 171707757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).