Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate

C₆₂H₉₃N₇O₁₀ — CID 144716836

About Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate

Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate (PubChem CID 144716836) has the molecular formula C₆₂H₉₃N₇O₁₀ and a molecular weight of 1096.46 g/mol. Its IUPAC name is ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate
• PubChem CID: 144716836
• Molecular Formula: C₆₂H₉₃N₇O₁₀
• Molecular Weight: 1096.46 g/mol
• Exact Mass: 1095.70
• IUPAC Name: ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate
• SMILES: C/C=N\n1c(C(C)C)c(C(=O)OC)c(C)c1C(C)(O/C=N\n1c(C(C)C)c(C(=O)OC)c(C)c1C(C)(O)C1=CCCC=C1)C1=CN=CCC1.CC.CC.CC.CCOC(=O)c1c(C)c(C(C)(O)C2CCOCC2)n2ncccc12
• InChI: InChI=1S/C38H51N5O6.C18H24N2O4.3C2H6/c1-12-40-43-32(24(4)5)30(36(45)48-11)26(7)34(43)38(9,28-19-16-20-39-21-28)49-22-41-42-31(23(2)3)29(35(44)47-10)25(6)33(42)37(8,46)27-17-14-13-15-18-27;1-4-24-17(21)15-12(2)16(20-14(15)6-5-9-19-20)18(3,22)13-7-10-23-11-8-13;3*1-2/h12,14,17-18,20-24,46H,13,15-16,19H2,1-11H3;5-6,9,13,22H,4,7-8,10-11H2,1-3H3;3*1-2H3/b40-12-,41-22-
• InChIKey: SPZSYQINVAESIM-DDCDHZJTSA-N
• XLogP: 13.07
• TPSA: 202.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.46
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate?

The IUPAC name of Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate (CID 144716836) is ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate.

What is the SMILES notation for Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate?

The canonical SMILES for Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate is C/C=N\n1c(C(C)C)c(C(=O)OC)c(C)c1C(C)(O/C=N\n1c(C(C)C)c(C(=O)OC)c(C)c1C(C)(O)C1=CCCC=C1)C1=CN=CCC1.CC.CC.CC.CCOC(=O)c1c(C)c(C(C)(O)C2CCOCC2)n2ncccc12.

What is the InChIKey of Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate?

The InChIKey is SPZSYQINVAESIM-DDCDHZJTSA-N. The full InChI is InChI=1S/C38H51N5O6.C18H24N2O4.3C2H6/c1-12-40-43-32(24(4)5)30(36(45)48-11)26(7)34(43)38(9,28-19-16-20-39-21-28)49-22-41-42-31(23(2)3)29(35(44)47-10)25(6)33(42)37(8,46)27-17-14-13-15-18-27;1-4-24-17(21)15-12(2)16(20-14(15)6-5-9-19-20)18(3,22)13-7-10-23-11-8-13;3*1-2/h12,14,17-18,20-24,46H,13,15-16,19H2,1-11H3;5-6,9,13,22H,4,7-8,10-11H2,1-3H3;3*1-2H3/b40-12-,41-22-;;;;.

What are the key properties of Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate?

Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 1096.46 g/mol, XLogP of 13.07, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxylate;methyl 5-[1-[(Z)-[2-(1-cyclohexa-1,5-dien-1-yl-1-hydroxyethyl)-4-methoxycarbonyl-3-methyl-5-propan-2-ylpyrrol-1-yl]iminomethoxy]-1-(3,4-dihydropyridin-5-yl)ethyl]-1-[(Z)-ethylideneamino]-4-methyl-2-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 144716836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144716836 — identifiers, structure, computed properties (public domain)

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