[3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone

C17H20N4OS — CID 95600373

About [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone

[3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone (PubChem CID 95600373) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
• PubChem CID: 95600373
• Molecular Formula: C17H20N4OS
• Molecular Weight: 328.44 g/mol
• Exact Mass: 328.14
• IUPAC Name: [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone
• SMILES: CNc1cc2c(nn1)CCN(C(=O)[C@@H]1C[C@H]1c1ccc(C)s1)C2
• InChI: InChI=1S/C17H20N4OS/c1-10-3-4-15(23-10)12-8-13(12)17(22)21-6-5-14-11(9-21)7-16(18-2)20-19-14/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
• InChIKey: TWZUEDHMOQDEAN-CHWSQXEVSA-N
• XLogP: 2.58
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.44
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?

The IUPAC name of [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone (CID 95600373) is [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone.

What is the SMILES notation for [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?

The canonical SMILES for [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone is CNc1cc2c(nn1)CCN(C(=O)[C@@H]1C[C@H]1c1ccc(C)s1)C2.

What is the InChIKey of [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?

The InChIKey is TWZUEDHMOQDEAN-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-10-3-4-15(23-10)12-8-13(12)17(22)21-6-5-14-11(9-21)7-16(18-2)20-19-14/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1.

What are the key properties of [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone?

[3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone has a molecular weight of 328.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-[(1R,2R)-2-(5-methylthiophen-2-yl)cyclopropyl]methanone is sourced from PubChem (CID 95600373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).