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

C30H31N3O3 — CID 54667512

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

[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone (PubChem CID 54667512) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
• PubChem CID: 54667512
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
• SMILES: COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CCCCN4[C@H]3CO)cc2)cc1
• InChI: InChI=1S/C30H31N3O3/c1-36-26-12-8-23(9-13-26)5-4-22-6-10-24(11-7-22)29-27-20-32(30(35)25-14-16-31-17-15-25)18-2-3-19-33(27)28(29)21-34/h6-17,27-29,34H,2-3,18-21H2,1H3/t27-,28+,29-/m1/s1
• InChIKey: JRDNGKSJAZEHCE-SSBOKUKZSA-N
• XLogP: 3.55
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone (CID 54667512) is [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone.

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

The canonical SMILES for [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone is COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CCCCN4[C@H]3CO)cc2)cc1.

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

The InChIKey is JRDNGKSJAZEHCE-SSBOKUKZSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-36-26-12-8-23(9-13-26)5-4-22-6-10-24(11-7-22)29-27-20-32(30(35)25-14-16-31-17-15-25)18-2-3-19-33(27)28(29)21-34/h6-17,27-29,34H,2-3,18-21H2,1H3/t27-,28+,29-/m1/s1.

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

[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone has a molecular weight of 481.60 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 54667512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).