8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C22H31N3O5S — CID 172660577

About 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172660577) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 172660577
• Molecular Formula: C22H31N3O5S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.20
• IUPAC Name: 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC4(CC3)CC(CN(C)C)OC4=O)ccc21
• InChI: InChI=1S/C22H31N3O5S/c1-16(26)25-10-4-5-17-13-19(6-7-20(17)25)31(28,29)24-11-8-22(9-12-24)14-18(15-23(2)3)30-21(22)27/h6-7,13,18H,4-5,8-12,14-15H2,1-3H3
• InChIKey: AXRRTSBPWPVKLG-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172660577) is 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC4(CC3)CC(CN(C)C)OC4=O)ccc21.

What is the InChIKey of 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is AXRRTSBPWPVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-16(26)25-10-4-5-17-13-19(6-7-20(17)25)31(28,29)24-11-8-22(9-12-24)14-18(15-23(2)3)30-21(22)27/h6-7,13,18H,4-5,8-12,14-15H2,1-3H3.

What are the key properties of 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?

8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 449.57 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172660577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).