methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate

C39H39N13O12 — CID 158186298

About methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate

methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate (PubChem CID 158186298) has the molecular formula C39H39N13O12 and a molecular weight of 881.82 g/mol. Its IUPAC name is methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate
• PubChem CID: 158186298
• Molecular Formula: C39H39N13O12
• Molecular Weight: 881.82 g/mol
• Exact Mass: 881.28
• IUPAC Name: methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(CC/C=C/CNc2ncc(C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(=O)OC)cnc21
• InChI: InChI=1S/C20H20N8O4.C19H19N5O8/c1-31-17(29)11-7-13-15(23-9-11)27(19(21)25-13)5-3-4-6-28-16-14(26-20(28)22)8-12(10-24-16)18(30)32-2;1-31-18(25)12-8-15(23(27)28)14(21-10-12)6-4-3-5-7-20-17-16(24(29)30)9-13(11-22-17)19(26)32-2/h3-4,7-10H,5-6H2,1-2H3,(H2,21,25)(H2,22,26);3,5,8-11H,4,6-7H2,1-2H3,(H,20,22)/b4-3+;5-3+
• InChIKey: MVRXLPPMLXIRSC-PCEVLHIESA-N
• XLogP: 3.64
• TPSA: 342.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.82
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate?

The IUPAC name of methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate (CID 158186298) is methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate.

What is the SMILES notation for methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate?

The canonical SMILES for methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(CC/C=C/CNc2ncc(C(=O)OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(=O)OC)cnc21.

What is the InChIKey of methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate?

The InChIKey is MVRXLPPMLXIRSC-PCEVLHIESA-N. The full InChI is InChI=1S/C20H20N8O4.C19H19N5O8/c1-31-17(29)11-7-13-15(23-9-11)27(19(21)25-13)5-3-4-6-28-16-14(26-20(28)22)8-12(10-24-16)18(30)32-2;1-31-18(25)12-8-15(23(27)28)14(21-10-12)6-4-3-5-7-20-17-16(24(29)30)9-13(11-22-17)19(26)32-2/h3-4,7-10H,5-6H2,1-2H3,(H2,21,25)(H2,22,26);3,5,8-11H,4,6-7H2,1-2H3,(H,20,22)/b4-3+;5-3+.

What are the key properties of methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate?

methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate has a molecular weight of 881.82 g/mol, XLogP of 3.64, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-3-[(E)-4-(2-amino-6-methoxycarbonylimidazo[4,5-b]pyridin-3-yl)but-2-enyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 6-[(E)-5-[(5-methoxycarbonyl-3-nitro-2-pyridinyl)amino]pent-3-enyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 158186298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).