4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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

C93H130FN13O15S4 — CID 157397235

IUPAC4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(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.O=C1CNC2(CCN(CC3CC3)CC2)N1Cc1ccccc1
InChIInChI=1S/C24H30N4O4S.C18H25N3O.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;22-17-12-19-18(21(17)14-15-4-2-1-3-5-15)8-10-20(11-9-18)13-16-6-7-16;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);1-5,16,19H,6-14H2;2-3,6-7,16H,4-5,8-14H2,1H3;4-7,14H,8-13H2,1-3H3;3-6H,2,7-13H2,1H3
InChIKeyBMSDJIRNQLNRDC-UHFFFAOYSA-N
MW1817.40 g/mol
LogP10.33
Rot. Bonds23

About 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 157397235) has the molecular formula C93H130FN13O15S4 and a molecular weight of 1817.40 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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 Name4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 CID157397235
Molecular FormulaC93H130FN13O15S4
Molecular Weight1817.40 g/mol
Exact Mass1815.87
IUPAC Name4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(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.O=C1CNC2(CCN(CC3CC3)CC2)N1Cc1ccccc1
InChIInChI=1S/C24H30N4O4S.C18H25N3O.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;22-17-12-19-18(21(17)14-15-4-2-1-3-5-15)8-10-20(11-9-18)13-16-6-7-16;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);1-5,16,19H,6-14H2;2-3,6-7,16H,4-5,8-14H2,1H3;4-7,14H,8-13H2,1-3H3;3-6H,2,7-13H2,1H3
InChIKeyBMSDJIRNQLNRDC-UHFFFAOYSA-N
XLogP10.33
TPSA293.51 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.40
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 with MolForge

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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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 157397235) is 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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.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.O=C1CNC2(CCN(CC3CC3)CC2)N1Cc1ccccc1.
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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 BMSDJIRNQLNRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.C18H25N3O.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;22-17-12-19-18(21(17)14-15-4-2-1-3-5-15)8-10-20(11-9-18)13-16-6-7-16;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);1-5,16,19H,6-14H2;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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 1817.40 g/mol, XLogP of 10.33, 23 rotatable bonds, 2 hydrogen bond donors, and 22 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;4-benzyl-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one;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 157397235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).