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

C31H33N3O3 — CID 54668177

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

1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone (PubChem CID 54668177) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
• PubChem CID: 54668177
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone
• SMILES: COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Cc5cccnc5)C[C@@H]34)cc2)cc1
• InChI: InChI=1S/C31H33N3O3/c1-37-27-14-10-24(11-15-27)7-6-23-8-12-26(13-9-23)31-28-21-33(17-2-3-18-34(28)29(31)22-35)30(36)19-25-5-4-16-32-20-25/h4-5,8-16,20,28-29,31,35H,2-3,17-19,21-22H2,1H3/t28-,29-,31+/m0/s1
• InChIKey: TVKQHCPMBCFEPT-GSBZAIBZSA-N
• XLogP: 3.48
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	3.48
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 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone?

The IUPAC name of 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone (CID 54668177) is 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone.

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

The canonical SMILES for 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone is COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)Cc5cccnc5)C[C@@H]34)cc2)cc1.

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

The InChIKey is TVKQHCPMBCFEPT-GSBZAIBZSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-37-27-14-10-24(11-15-27)7-6-23-8-12-26(13-9-23)31-28-21-33(17-2-3-18-34(28)29(31)22-35)30(36)19-25-5-4-16-32-20-25/h4-5,8-16,20,28-29,31,35H,2-3,17-19,21-22H2,1H3/t28-,29-,31+/m0/s1.

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

1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone has a molecular weight of 495.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 54668177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).