2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid

C32H33N3O4 — CID 122600382

About 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid

2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid (PubChem CID 122600382) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
• PubChem CID: 122600382
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
• SMILES: COc1ccc(NC(=O)N2CCCCN3[C@H](CC(=O)O)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C32H33N3O4/c1-39-27-17-15-26(16-18-27)33-32(38)34-19-5-6-20-35-28(21-30(36)37)31(29(35)22-34)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-29,31H,5-6,19-22H2,1H3,(H,33,38)(H,36,37)/t28-,29+,31+/m1/s1
• InChIKey: UDTALQRBOZLKMC-HZFRXHCASA-N
• XLogP: 5.03
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid?

The IUPAC name of 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid (CID 122600382) is 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid.

What is the SMILES notation for 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid?

The canonical SMILES for 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid is COc1ccc(NC(=O)N2CCCCN3[C@H](CC(=O)O)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1.

What is the InChIKey of 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid?

The InChIKey is UDTALQRBOZLKMC-HZFRXHCASA-N. The full InChI is InChI=1S/C32H33N3O4/c1-39-27-17-15-26(16-18-27)33-32(38)34-19-5-6-20-35-28(21-30(36)37)31(29(35)22-34)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-29,31H,5-6,19-22H2,1H3,(H,33,38)(H,36,37)/t28-,29+,31+/m1/s1.

What are the key properties of 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid?

2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid has a molecular weight of 523.63 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid is sourced from PubChem (CID 122600382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).