[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C132H159N11O17S4 — CID 159170909

About [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 159170909) has the molecular formula C132H159N11O17S4 and a molecular weight of 2300.05 g/mol. Its IUPAC name is [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 159170909
• Molecular Formula: C132H159N11O17S4
• Molecular Weight: 2300.05 g/mol
• Exact Mass: 2298.08
• IUPAC Name: [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12.COC[C@@H]1[C@@H](c2ccccc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12.COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1.COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1.Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccccc3)[C@@H]2C1
• InChI: InChI=1S/C30H36N2O4S.C29H34N2O4S.C28H31N3O3.C23H30N2O3S.C22H28N2O3S/c1-22-9-4-5-12-29(22)37(33,34)31-17-6-7-18-32-27(20-31)30(28(32)21-35-2)24-15-13-23(14-16-24)25-10-8-11-26(19-25)36-3;1-21-8-3-4-11-28(21)36(33,34)30-16-5-6-17-31-26(19-30)29(27(31)20-32)23-14-12-22(13-15-23)24-9-7-10-25(18-24)35-2;1-34-26-7-3-2-6-23(26)20-8-10-21(11-9-20)27-24-18-30(28(33)22-12-14-29-15-13-22)16-4-5-17-31(24)25(27)19-32;1-18-10-6-7-13-22(18)29(26,27)24-14-8-9-15-25-20(16-24)23(21(25)17-28-2)19-11-4-3-5-12-19;1-17-9-5-6-12-21(17)28(26,27)23-13-7-8-14-24-19(15-23)22(20(24)16-25)18-10-3-2-4-11-18/h4-5,8-16,19,27-28,30H,6-7,17-18,20-21H2,1-3H3;3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3;2-3,6-15,24-25,27,32H,4-5,16-19H2,1H3;3-7,10-13,20-21,23H,8-9,14-17H2,1-2H3;2-6,9-12,19-20,22,25H,7-8,13-16H2,1H3/t27-,28+,30-;26-,27+,29-;24-,25-,27-;20-,21+,23-;19-,20+,22-/m00100/s1
• InChIKey: KLRFKBHTLDAECE-FYADDRFKSA-N
• XLogP: 18.92
• TPSA: 305.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.05
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 159170909) is [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COC[C@@H]1[C@@H](c2ccc(-c3cccc(OC)c3)cc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12.COC[C@@H]1[C@@H](c2ccccc2)[C@@H]2CN(S(=O)(=O)c3ccccc3C)CCCCN12.COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1.COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4ccncc4)C[C@H]23)cc1.Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccccc3)[C@@H]2C1.

What is the InChIKey of [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is KLRFKBHTLDAECE-FYADDRFKSA-N. The full InChI is InChI=1S/C30H36N2O4S.C29H34N2O4S.C28H31N3O3.C23H30N2O3S.C22H28N2O3S/c1-22-9-4-5-12-29(22)37(33,34)31-17-6-7-18-32-27(20-31)30(28(32)21-35-2)24-15-13-23(14-16-24)25-10-8-11-26(19-25)36-3;1-21-8-3-4-11-28(21)36(33,34)30-16-5-6-17-31-26(19-30)29(27(31)20-32)23-14-12-22(13-15-23)24-9-7-10-25(18-24)35-2;1-34-26-7-3-2-6-23(26)20-8-10-21(11-9-20)27-24-18-30(28(33)22-12-14-29-15-13-22)16-4-5-17-31(24)25(27)19-32;1-18-10-6-7-13-22(18)29(26,27)24-14-8-9-15-25-20(16-24)23(21(25)17-28-2)19-11-4-3-5-12-19;1-17-9-5-6-12-21(17)28(26,27)23-13-7-8-14-24-19(15-23)22(20(24)16-25)18-10-3-2-4-11-18/h4-5,8-16,19,27-28,30H,6-7,17-18,20-21H2,1-3H3;3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3;2-3,6-15,24-25,27,32H,4-5,16-19H2,1H3;3-7,10-13,20-21,23H,8-9,14-17H2,1-2H3;2-6,9-12,19-20,22,25H,7-8,13-16H2,1H3/t27-,28+,30-;26-,27+,29-;24-,25-,27-;20-,21+,23-;19-,20+,22-/m00100/s1.

What are the key properties of [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 2300.05 g/mol, XLogP of 18.92, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decane;(8R,9S,10S)-10-(methoxymethyl)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decane;[(8R,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol;[(8R,9S,10S)-6-(2-methylphenyl)sulfonyl-9-phenyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 159170909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).