4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane

C97H138FN13O18S5 — CID 158405726

About 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane

4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 158405726) has the molecular formula C97H138FN13O18S5 and a molecular weight of 1953.58 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

• Compound Name: 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane
• PubChem CID: 158405726
• Molecular Formula: C97H138FN13O18S5
• Molecular Weight: 1953.58 g/mol
• Exact Mass: 1951.89
• IUPAC Name: 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane
• SMILES: CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(CC2CC2)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(CC2CC2)CC3)cc1.CCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)cc1.COc1ccc(S(=O)(=O)N2CCOC23CCN(C(C)C)CC3)cc1.Cc1ccc(S(=O)(=O)N2CCOC23CCN(CC2CC2)CC3)cc1
• InChI: InChI=1S/C24H30N4O4S.C22H33N3O4S.C18H26N2O3S.C17H26N2O4S.C16H23FN2O3S/c1-17(29)19-6-8-21(9-7-19)33(31,32)28-22(15-20-3-2-12-25-20)23(30)26-24(28)10-13-27(14-11-24)16-18-4-5-18;1-17(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;1-15-2-6-17(7-3-15)24(21,22)20-12-13-23-18(20)8-10-19(11-9-18)14-16-4-5-16;1-14(2)18-10-8-17(9-11-18)19(12-13-23-17)24(20,21)16-6-4-15(22-3)5-7-16;1-2-9-18-10-7-16(8-11-18)19(12-13-22-16)23(20,21)15-5-3-14(17)4-6-15/h3,6-9,12,18,22H,2,4-5,10-11,13-16H2,1H3,(H,26,30);6-9,18,20H,4-5,10-16H2,1-3H3;2-3,6-7,16H,4-5,8-14H2,1H3;4-7,14H,8-13H2,1-3H3;3-6H,2,7-13H2,1H3
• InChIKey: GYQYRWUFWQXCJV-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 328.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.58
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane?

The IUPAC name of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane (CID 158405726) is 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane.

What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane?

The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane is CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(CC2CC2)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(CC2CC2)CC3)cc1.CCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)cc1.COc1ccc(S(=O)(=O)N2CCOC23CCN(C(C)C)CC3)cc1.Cc1ccc(S(=O)(=O)N2CCOC23CCN(CC2CC2)CC3)cc1.

What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane?

The InChIKey is GYQYRWUFWQXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.C22H33N3O4S.C18H26N2O3S.C17H26N2O4S.C16H23FN2O3S/c1-17(29)19-6-8-21(9-7-19)33(31,32)28-22(15-20-3-2-12-25-20)23(30)26-24(28)10-13-27(14-11-24)16-18-4-5-18;1-17(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;1-15-2-6-17(7-3-15)24(21,22)20-12-13-23-18(20)8-10-19(11-9-18)14-16-4-5-16;1-14(2)18-10-8-17(9-11-18)19(12-13-23-17)24(20,21)16-6-4-15(22-3)5-7-16;1-2-9-18-10-7-16(8-11-18)19(12-13-22-16)23(20,21)15-5-3-14(17)4-6-15/h3,6-9,12,18,22H,2,4-5,10-11,13-16H2,1H3,(H,26,30);6-9,18,20H,4-5,10-16H2,1-3H3;2-3,6-7,16H,4-5,8-14H2,1H3;4-7,14H,8-13H2,1-3H3;3-6H,2,7-13H2,1H3.

What are the key properties of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane?

4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 1953.58 g/mol, XLogP of 10.55, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-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;8-(cyclopropylmethyl)-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-fluorophenyl)sulfonyl-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 158405726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).