1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C22H37N5O3 — CID 140684968

About 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684968) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• PubChem CID: 140684968
• Molecular Formula: C22H37N5O3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.29
• IUPAC Name: 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1C2CCC(C3CCC4NCCN4N3)CC2N(C(=O)C2CCCO2)C[C@@H]1C
• InChI: InChI=1S/C22H37N5O3/c1-14-13-25(22(29)20-4-3-11-30-20)19-12-16(5-7-18(19)27(14)15(2)28)17-6-8-21-23-9-10-26(21)24-17/h14,16-21,23-24H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1
• InChIKey: JHAXWNMNGJXNID-VOKXCIFESA-N
• XLogP: 0.68
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684968) is 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC4NCCN4N3)CC2N(C(=O)C2CCCO2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

The InChIKey is JHAXWNMNGJXNID-VOKXCIFESA-N. The full InChI is InChI=1S/C22H37N5O3/c1-14-13-25(22(29)20-4-3-11-30-20)19-12-16(5-7-18(19)27(14)15(2)28)17-6-8-21-23-9-10-26(21)24-17/h14,16-21,23-24H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1.

What are the key properties of 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?

1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 419.57 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).