[3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate

C64H65N5O8 — CID 144843181

About [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate

[3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate (PubChem CID 144843181) has the molecular formula C64H65N5O8 and a molecular weight of 1032.25 g/mol. Its IUPAC name is [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate.

Molecular Properties

• Compound Name: [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate
• PubChem CID: 144843181
• Molecular Formula: C64H65N5O8
• Molecular Weight: 1032.25 g/mol
• Exact Mass: 1031.48
• IUPAC Name: [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate
• SMILES: COc1ccc(NC(=O)N2CCCCN3[C@H](COCC(=O)Oc4cccc(C#Cc5ccc([C@H]6[C@@H](CO)N7CCCCN(C(=O)c8ccc(OC)cc8)C[C@@H]67)cc5)c4)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C64H65N5O8/c1-74-53-31-27-51(28-32-53)63(72)66-35-6-8-37-68-56(40-66)61(58(68)42-70)49-23-19-47(20-24-49)17-18-48-13-10-14-55(39-48)77-60(71)44-76-43-59-62(50-25-21-46(22-26-50)16-15-45-11-4-3-5-12-45)57-41-67(36-7-9-38-69(57)59)64(73)65-52-29-33-54(75-2)34-30-52/h3-5,10-14,19-34,39,56-59,61-62,70H,6-9,35-38,40-44H2,1-2H3,(H,65,73)/t56-,57-,58+,59+,61+,62+/m0/s1
• InChIKey: SDDBRQMJVURWKV-PSPWHCOPSA-N
• XLogP: 8.65
• TPSA: 133.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.25
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate?

The IUPAC name of [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate (CID 144843181) is [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate.

What is the SMILES notation for [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate?

The canonical SMILES for [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate is COc1ccc(NC(=O)N2CCCCN3[C@H](COCC(=O)Oc4cccc(C#Cc5ccc([C@H]6[C@@H](CO)N7CCCCN(C(=O)c8ccc(OC)cc8)C[C@@H]67)cc5)c4)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1.

What is the InChIKey of [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate?

The InChIKey is SDDBRQMJVURWKV-PSPWHCOPSA-N. The full InChI is InChI=1S/C64H65N5O8/c1-74-53-31-27-51(28-32-53)63(72)66-35-6-8-37-68-56(40-66)61(58(68)42-70)49-23-19-47(20-24-49)17-18-48-13-10-14-55(39-48)77-60(71)44-76-43-59-62(50-25-21-46(22-26-50)16-15-45-11-4-3-5-12-45)57-41-67(36-7-9-38-69(57)59)64(73)65-52-29-33-54(75-2)34-30-52/h3-5,10-14,19-34,39,56-59,61-62,70H,6-9,35-38,40-44H2,1-2H3,(H,65,73)/t56-,57-,58+,59+,61+,62+/m0/s1.

What are the key properties of [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate?

[3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate has a molecular weight of 1032.25 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-methoxybenzoyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]phenyl] 2-[[(8R,9R,10S)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methoxy]acetate is sourced from PubChem (CID 144843181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).