ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate

C39H35N7O2 — CID 127029949

About ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate

ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 127029949) has the molecular formula C39H35N7O2 and a molecular weight of 633.76 g/mol. Its IUPAC name is ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
• PubChem CID: 127029949
• Molecular Formula: C39H35N7O2
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.29
• IUPAC Name: ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
• SMILES: CCOC(=O)c1cc2c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc3ccccc3n2c1-c1ccccc1
• InChI: InChI=1S/C39H35N7O2/c1-2-48-39(47)30-24-34-35(41-31-12-6-7-14-33(31)46(34)36(30)28-10-4-3-5-11-28)27-17-15-26(16-18-27)25-45-22-19-29(20-23-45)37-42-38(44-43-37)32-13-8-9-21-40-32/h3-18,21,24,29H,2,19-20,22-23,25H2,1H3,(H,42,43,44)
• InChIKey: ATPOKRXNKXSTJP-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate?

The IUPAC name of ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate (CID 127029949) is ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate.

What is the SMILES notation for ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate?

The canonical SMILES for ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1cc2c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc3ccccc3n2c1-c1ccccc1.

What is the InChIKey of ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate?

The InChIKey is ATPOKRXNKXSTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N7O2/c1-2-48-39(47)30-24-34-35(41-31-12-6-7-14-33(31)46(34)36(30)28-10-4-3-5-11-28)27-17-15-26(16-18-27)25-45-22-19-29(20-23-45)37-42-38(44-43-37)32-13-8-9-21-40-32/h3-18,21,24,29H,2,19-20,22-23,25H2,1H3,(H,42,43,44).

What are the key properties of ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate?

ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 633.76 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 127029949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).