methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate

C41H40N6O5 — CID 126605977

About methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate

methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 126605977) has the molecular formula C41H40N6O5 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
• PubChem CID: 126605977
• Molecular Formula: C41H40N6O5
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.31
• IUPAC Name: methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
• SMILES: [H]/N=C(/c1cnc2c(n1)c(C(=O)OC)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(OCCCC(C)(C)[N+](=O)[O-])ccc1NC
• InChI: InChI=1S/C41H40N6O5/c1-40(2,47(49)50)23-14-24-52-31-21-22-34(43-3)32(25-31)36(42)35-26-44-38-37(45-35)33(39(48)51-4)27-46(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-22,25-27,42-43H,14,23-24H2,1-4H3/b42-36+
• InChIKey: DVIHGHYXTXDVRM-VSQDTCQZSA-N
• XLogP: 7.73
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?

The IUPAC name of methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate (CID 126605977) is methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate.

What is the SMILES notation for methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?

The canonical SMILES for methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate is [H]/N=C(/c1cnc2c(n1)c(C(=O)OC)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(OCCCC(C)(C)[N+](=O)[O-])ccc1NC.

What is the InChIKey of methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?

The InChIKey is DVIHGHYXTXDVRM-VSQDTCQZSA-N. The full InChI is InChI=1S/C41H40N6O5/c1-40(2,47(49)50)23-14-24-52-31-21-22-34(43-3)32(25-31)36(42)35-26-44-38-37(45-35)33(39(48)51-4)27-46(38)41(28-15-8-5-9-16-28,29-17-10-6-11-18-29)30-19-12-7-13-20-30/h5-13,15-22,25-27,42-43H,14,23-24H2,1-4H3/b42-36+.

What are the key properties of methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?

methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 696.81 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(methylamino)-5-(4-methyl-4-nitropentoxy)benzenecarboximidoyl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 126605977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).