1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen

C71H83N11O13S3 — CID 158225787

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen (PubChem CID 158225787) has the molecular formula C71H83N11O13S3 and a molecular weight of 1394.71 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen
• PubChem CID: 158225787
• Molecular Formula: C71H83N11O13S3
• Molecular Weight: 1394.71 g/mol
• Exact Mass: 1393.53
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC4CCC(CO)CC4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccccc4CO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)C(C(=O)N2CCC4(CC2)OCCO4)=CC3)cc1.[H][H].[H][H]
• InChI: InChI=1S/C24H24N4O4S.C24H27N3O5S.C23H28N4O4S.2H2/c1-15(2)33(31,32)19-9-7-16(8-10-19)21-13-26-23-22(28-21)20(12-25-23)24(30)27-11-17-5-3-4-6-18(17)14-29;1-16(2)33(29,30)18-5-3-17(4-6-18)21-15-25-20-8-7-19(22(20)26-21)23(28)27-11-9-24(10-12-27)31-13-14-32-24;1-14(2)32(30,31)18-9-5-16(6-10-18)20-12-25-22-21(27-20)19(11-24-22)23(29)26-17-7-3-15(13-28)4-8-17;;/h3-10,12-13,15,29H,11,14H2,1-2H3,(H,25,26)(H,27,30);3-7,15-16H,8-14H2,1-2H3;5-6,9-12,14-15,17,28H,3-4,7-8,13H2,1-2H3,(H,24,25)(H,26,29);2*1H
• InChIKey: GDUAGOHHDQQINX-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 348.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1394.71
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen?

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen (CID 158225787) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen.

What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen?

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC4CCC(CO)CC4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCc4ccccc4CO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)C(C(=O)N2CCC4(CC2)OCCO4)=CC3)cc1.[H][H].[H][H].

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen?

The InChIKey is GDUAGOHHDQQINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S.C24H27N3O5S.C23H28N4O4S.2H2/c1-15(2)33(31,32)19-9-7-16(8-10-19)21-13-26-23-22(28-21)20(12-25-23)24(30)27-11-17-5-3-4-6-18(17)14-29;1-16(2)33(29,30)18-5-3-17(4-6-18)21-15-25-20-8-7-19(22(20)26-21)23(28)27-11-9-24(10-12-27)31-13-14-32-24;1-14(2)32(30,31)18-9-5-16(6-10-18)20-12-25-22-21(27-20)19(11-24-22)23(29)26-17-7-3-15(13-28)4-8-17;;/h3-10,12-13,15,29H,11,14H2,1-2H3,(H,25,26)(H,27,30);3-7,15-16H,8-14H2,1-2H3;5-6,9-12,14-15,17,28H,3-4,7-8,13H2,1-2H3,(H,24,25)(H,26,29);2*1H.

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen has a molecular weight of 1394.71 g/mol, XLogP of 9.44, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[[2-(hydroxymethyl)phenyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen is sourced from PubChem (CID 158225787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).