methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate

C27H29N3O6 — CID 143989262

About methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate

methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate (PubChem CID 143989262) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate
• PubChem CID: 143989262
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(/C=C(\C2CC2)[C@@](C)(CN2Cc3ccc(OC)cc3C2=O)C(=O)NC=O)c(C)c1
• InChI: InChI=1S/C27H29N3O6/c1-16-9-19(25(33)36-4)12-28-23(16)11-22(17-5-6-17)27(2,26(34)29-15-31)14-30-13-18-7-8-20(35-3)10-21(18)24(30)32/h7-12,15,17H,5-6,13-14H2,1-4H3,(H,29,31,34)/b22-11+/t27-/m1/s1
• InChIKey: JMYQXWITMPUFAO-AKNJXBEQSA-N
• XLogP: 2.91
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate?

The IUPAC name of methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate (CID 143989262) is methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate?

The canonical SMILES for methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate is COC(=O)c1cnc(/C=C(\C2CC2)[C@@](C)(CN2Cc3ccc(OC)cc3C2=O)C(=O)NC=O)c(C)c1.

What is the InChIKey of methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate?

The InChIKey is JMYQXWITMPUFAO-AKNJXBEQSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16-9-19(25(33)36-4)12-28-23(16)11-22(17-5-6-17)27(2,26(34)29-15-31)14-30-13-18-7-8-20(35-3)10-21(18)24(30)32/h7-12,15,17H,5-6,13-14H2,1-4H3,(H,29,31,34)/b22-11+/t27-/m1/s1.

What are the key properties of methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate?

methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 143989262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).