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

C28H31N3O3 — CID 54666578

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

[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone (PubChem CID 54666578) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
• PubChem CID: 54666578
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
• SMILES: COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1
• InChI: InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25+,27+/m0/s1
• InChIKey: KAWIPUFCWVTOPB-ZWEKWIFMSA-N
• XLogP: 3.82
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone (CID 54666578) is [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone.

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

The canonical SMILES for [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone is COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1.

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

The InChIKey is KAWIPUFCWVTOPB-ZWEKWIFMSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25+,27+/m0/s1.

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

[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone has a molecular weight of 457.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 54666578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).