2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide

C38H42N8O6 — CID 127042852

About 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide

2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide (PubChem CID 127042852) has the molecular formula C38H42N8O6 and a molecular weight of 706.80 g/mol. Its IUPAC name is 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide
• PubChem CID: 127042852
• Molecular Formula: C38H42N8O6
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.32
• IUPAC Name: 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide
• SMILES: Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)COc4ccc5c(c4)-c4nc6ccccc6nc4[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C38H42N8O6/c1-21-17-45(36(50)42-35(21)49)31-15-28(29(19-47)52-31)46-18-22(43-44-46)16-39-30(48)20-51-23-10-11-25-24(14-23)32-33(41-27-9-6-5-8-26(27)40-32)34-37(2,3)12-7-13-38(25,34)4/h5-6,8-11,14,17-18,28-29,31,34,47H,7,12-13,15-16,19-20H2,1-4H3,(H,39,48)(H,42,49,50)/t28-,29+,31+,34+,38+/m0/s1
• InChIKey: UMSUPZITIQZLTF-ZRTCZMBISA-N
• XLogP: 3.83
• TPSA: 179.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide?

The IUPAC name of 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide (CID 127042852) is 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide.

What is the SMILES notation for 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide?

The canonical SMILES for 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide is Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)COc4ccc5c(c4)-c4nc6ccccc6nc4[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide?

The InChIKey is UMSUPZITIQZLTF-ZRTCZMBISA-N. The full InChI is InChI=1S/C38H42N8O6/c1-21-17-45(36(50)42-35(21)49)31-15-28(29(19-47)52-31)46-18-22(43-44-46)16-39-30(48)20-51-23-10-11-25-24(14-23)32-33(41-27-9-6-5-8-26(27)40-32)34-37(2,3)12-7-13-38(25,34)4/h5-6,8-11,14,17-18,28-29,31,34,47H,7,12-13,15-16,19-20H2,1-4H3,(H,39,48)(H,42,49,50)/t28-,29+,31+,34+,38+/m0/s1.

What are the key properties of 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide?

2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide has a molecular weight of 706.80 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aS,14bR)-1,1,4a-trimethyl-2,3,4,14b-tetrahydrophenanthro[9,10-b]quinoxalin-7-yl]oxy]-N-[[1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 127042852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).