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

C112H132N12O8 — CID 158460936

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

[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone (PubChem CID 158460936) has the molecular formula C112H132N12O8 and a molecular weight of 1774.36 g/mol. Its IUPAC name is [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
• PubChem CID: 158460936
• Molecular Formula: C112H132N12O8
• Molecular Weight: 1774.36 g/mol
• Exact Mass: 1773.03
• IUPAC Name: [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
• SMILES: COC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3)cc2)[C@@H]2CN(C(=O)c3cccnc3)CCCCN12.COC[C@H]1[C@H](c2ccc(-c3cccc(C)c3)cc2)[C@H]2CN(C(=O)c3cccnc3)CCCCN21.Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)c1.Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1
• InChI: InChI=1S/2C29H33N3O2.C28H31N3O2.C26H35N3O2/c2*1-21-7-5-8-24(17-21)22-10-12-23(13-11-22)28-26-19-31(29(33)25-9-6-14-30-18-25)15-3-4-16-32(26)27(28)20-34-2;1-20-5-4-6-24(17-20)21-7-9-22(10-8-21)27-25-18-30(28(33)23-11-13-29-14-12-23)15-2-3-16-31(25)26(27)19-32;1-18(2)27-26(31)28-13-4-5-14-29-23(16-28)25(24(29)17-30)21-11-9-20(10-12-21)22-8-6-7-19(3)15-22/h2*5-14,17-18,26-28H,3-4,15-16,19-20H2,1-2H3;4-14,17,25-27,32H,2-3,15-16,18-19H2,1H3;6-12,15,18,23-25,30H,4-5,13-14,16-17H2,1-3H3,(H,27,31)/t2*26-,27+,28-;25-,26+,27-;23-,24+,25-/m1000/s1
• InChIKey: HFDVQWPJBSIWJR-VQVFRSLDSA-N
• XLogP: 17.68
• TPSA: 203.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.36
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone (CID 158460936) is [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone.

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

The canonical SMILES for [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone is COC[C@@H]1[C@@H](c2ccc(-c3cccc(C)c3)cc2)[C@@H]2CN(C(=O)c3cccnc3)CCCCN12.COC[C@H]1[C@H](c2ccc(-c3cccc(C)c3)cc2)[C@H]2CN(C(=O)c3cccnc3)CCCCN21.Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)c1.Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1.

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

The InChIKey is HFDVQWPJBSIWJR-VQVFRSLDSA-N. The full InChI is InChI=1S/2C29H33N3O2.C28H31N3O2.C26H35N3O2/c2*1-21-7-5-8-24(17-21)22-10-12-23(13-11-22)28-26-19-31(29(33)25-9-6-14-30-18-25)15-3-4-16-32(26)27(28)20-34-2;1-20-5-4-6-24(17-20)21-7-9-22(10-8-21)27-25-18-30(28(33)23-11-13-29-14-12-23)15-2-3-16-31(25)26(27)19-32;1-18(2)27-26(31)28-13-4-5-14-29-23(16-28)25(24(29)17-30)21-11-9-20(10-12-21)22-8-6-7-19(3)15-22/h2*5-14,17-18,26-28H,3-4,15-16,19-20H2,1-2H3;4-14,17,25-27,32H,2-3,15-16,18-19H2,1H3;6-12,15,18,23-25,30H,4-5,13-14,16-17H2,1-3H3,(H,27,31)/t2*26-,27+,28-;25-,26+,27-;23-,24+,25-/m1000/s1.

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

[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone has a molecular weight of 1774.36 g/mol, XLogP of 17.68, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone;(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methylphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;[(8R,9S,10S)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone;[(8S,9R,10R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 158460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).