(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C32H36N4O2 — CID 118072222

About (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 118072222) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 118072222
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: CNC[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)CCCCN12
• InChI: InChI=1S/C32H36N4O2/c1-33-22-29-31(26-14-12-25(13-15-26)11-10-24-8-4-3-5-9-24)30-23-35(20-6-7-21-36(29)30)32(37)34-27-16-18-28(38-2)19-17-27/h3-5,8-9,12-19,29-31,33H,6-7,20-23H2,1-2H3,(H,34,37)/t29-,30+,31+/m1/s1
• InChIKey: ZIPGKFYZJZFXOS-AYQJTBPPSA-N
• XLogP: 4.78
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	4.78
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 (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 118072222) is (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CNC[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC)cc3)CCCCN12.

What is the InChIKey of (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is ZIPGKFYZJZFXOS-AYQJTBPPSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-33-22-29-31(26-14-12-25(13-15-26)11-10-24-8-4-3-5-9-24)30-23-35(20-6-7-21-36(29)30)32(37)34-27-16-18-28(38-2)19-17-27/h3-5,8-9,12-19,29-31,33H,6-7,20-23H2,1-2H3,(H,34,37)/t29-,30+,31+/m1/s1.

What are the key properties of (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 118072222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).