[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

C31H36N4O4S — CID 170757426

About [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170757426) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 170757426
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COc2cccc3ccc(C4CCOCC4)nc23)C1
• InChI: InChI=1S/C31H36N4O4S/c1-30(2)12-23(30)28(36)35-17-31(18-35)16-34(29(37)26-13-32-19-40-26)14-22(31)15-39-25-5-3-4-21-6-7-24(33-27(21)25)20-8-10-38-11-9-20/h3-7,13,19-20,22-23H,8-12,14-18H2,1-2H3/t22-,23+/m0/s1
• InChIKey: AKSFWJQOLFPXBP-XZOQPEGZSA-N
• XLogP: 4.61
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170757426) is [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)C[C@H]2COc2cccc3ccc(C4CCOCC4)nc23)C1.

What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The InChIKey is AKSFWJQOLFPXBP-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-30(2)12-23(30)28(36)35-17-31(18-35)16-34(29(37)26-13-32-19-40-26)14-22(31)15-39-25-5-3-4-21-6-7-24(33-27(21)25)20-8-10-38-11-9-20/h3-7,13,19-20,22-23H,8-12,14-18H2,1-2H3/t22-,23+/m0/s1.

What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone?

[(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 560.72 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-dimethylcyclopropyl]-[(5S)-5-[[2-(oxan-4-yl)quinolin-8-yl]oxymethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170757426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).