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

C86H121N15O14S3 — CID 158212124

About 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 158212124) has the molecular formula C86H121N15O14S3 and a molecular weight of 1685.21 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
• PubChem CID: 158212124
• Molecular Formula: C86H121N15O14S3
• Molecular Weight: 1685.21 g/mol
• Exact Mass: 1683.84
• IUPAC Name: 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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)N2CC(CN(C)C)OC23CCNCC3)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1.CN1CCC2(CC1)NC(=O)CN2Cc1ccccc1.CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1
• InChI: InChI=1S/C20H24N4O4S.C18H27N3O4S.C18H28N2O4S.2C15H21N3O/c1-14(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;1-3-4-11-19-12-9-18(10-13-19)20(14-15-24-18)25(21,22)17-7-5-16(23-2)6-8-17;1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13;1-17-9-7-15(8-10-17)16-14(19)12-18(15)11-13-5-3-2-4-6-13/h3-7,10,18,21H,2,8-9,11-13H2,1H3,(H,23,26);4-7,16,19H,8-13H2,1-3H3;5-8H,3-4,9-15H2,1-2H3;2-6,16H,7-12H2,1H3;2-6H,7-12H2,1H3,(H,16,19)
• InChIKey: GCFABOHTILYSNB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 317.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.21
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (CID 158212124) is 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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)N2CC(CN(C)C)OC23CCNCC3)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1.CN1CCC2(CC1)NC(=O)CN2Cc1ccccc1.CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1.

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

The InChIKey is GCFABOHTILYSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S.C18H27N3O4S.C18H28N2O4S.2C15H21N3O/c1-14(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;1-3-4-11-19-12-9-18(10-13-19)20(14-15-24-18)25(21,22)17-7-5-16(23-2)6-8-17;1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13;1-17-9-7-15(8-10-17)16-14(19)12-18(15)11-13-5-3-2-4-6-13/h3-7,10,18,21H,2,8-9,11-13H2,1H3,(H,23,26);4-7,16,19H,8-13H2,1-3H3;5-8H,3-4,9-15H2,1-2H3;2-6,16H,7-12H2,1H3;2-6H,7-12H2,1H3,(H,16,19).

What are the key properties of 4-(4-acetylphenyl)sulfonyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 1685.21 g/mol, XLogP of 6.52, 20 rotatable bonds, 5 hydrogen bond donors, and 23 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;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 158212124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).