4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone

C82H119N13O16S4 — CID 157286959

About 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone

4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 157286959) has the molecular formula C82H119N13O16S4 and a molecular weight of 1671.20 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
• PubChem CID: 157286959
• Molecular Formula: C82H119N13O16S4
• Molecular Weight: 1671.20 g/mol
• Exact Mass: 1669.78
• IUPAC Name: 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCNCC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(CC2CC2)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCNCC3)cc1
• InChI: InChI=1S/C22H33N3O4S.C22H35N3O4S.C20H24N4O4S.C18H27N3O4S/c1-17(26)19-6-8-21(9-7-19)30(27,28)25-16-20(15-23(2)3)29-22(25)10-12-24(13-11-22)14-18-4-5-18;1-18(26)19-8-10-21(11-9-19)30(27,28)25-20(7-5-6-14-23(2)3)17-29-22(25)12-15-24(4)16-13-22;1-14(25)15-4-6-17(7-5-15)29(27,28)24-18(13-16-3-2-10-22-16)19(26)23-20(24)8-11-21-12-9-20;1-14(22)15-4-6-17(7-5-15)26(23,24)21-13-16(12-20(2)3)25-18(21)8-10-19-11-9-18/h6-9,18,20H,4-5,10-16H2,1-3H3;8-11,20H,5-7,12-17H2,1-4H3;3-7,10,18,21H,2,8-9,11-13H2,1H3,(H,23,26);4-7,16,19H,8-13H2,1-3H3
• InChIKey: BAIOZMBVKPFFIM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 327.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.20
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?

The IUPAC name of 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (CID 157286959) is 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone.

What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?

The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCNCC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(CC2CC2)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCNCC3)cc1.

What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?

The InChIKey is BAIOZMBVKPFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S.C22H35N3O4S.C20H24N4O4S.C18H27N3O4S/c1-17(26)19-6-8-21(9-7-19)30(27,28)25-16-20(15-23(2)3)29-22(25)10-12-24(13-11-22)14-18-4-5-18;1-18(26)19-8-10-21(11-9-19)30(27,28)25-20(7-5-6-14-23(2)3)17-29-22(25)12-15-24(4)16-13-22;1-14(25)15-4-6-17(7-5-15)29(27,28)24-18(13-16-3-2-10-22-16)19(26)23-20(24)8-11-21-12-9-20;1-14(22)15-4-6-17(7-5-15)26(23,24)21-13-16(12-20(2)3)25-18(21)8-10-19-11-9-18/h6-9,18,20H,4-5,10-16H2,1-3H3;8-11,20H,5-7,12-17H2,1-4H3;3-7,10,18,21H,2,8-9,11-13H2,1H3,(H,23,26);4-7,16,19H,8-13H2,1-3H3.

What are the key properties of 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?

4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 1671.20 g/mol, XLogP of 6.60, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 157286959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).