ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate

C28H29N5O7 — CID 70234906

About ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate

ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate (PubChem CID 70234906) has the molecular formula C28H29N5O7 and a molecular weight of 547.57 g/mol. Its IUPAC name is ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate
• PubChem CID: 70234906
• Molecular Formula: C28H29N5O7
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.21
• IUPAC Name: ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3n2)C1
• InChI: InChI=1S/C28H29N5O7/c1-3-39-25(35)17-5-4-10-32(14-17)23-9-8-21-20(29-23)12-22(40-21)28(26(36)30-27(37)31-28)15-33-13-16-6-7-18(38-2)11-19(16)24(33)34/h6-9,11-12,17H,3-5,10,13-15H2,1-2H3,(H2,30,31,36,37)/t17?,28-/m0/s1
• InChIKey: KSHBVNJJQWRDBF-SNCIIYAQSA-N
• XLogP: 2.31
• TPSA: 143.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate (CID 70234906) is ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3n2)C1.

What is the InChIKey of ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate?

The InChIKey is KSHBVNJJQWRDBF-SNCIIYAQSA-N. The full InChI is InChI=1S/C28H29N5O7/c1-3-39-25(35)17-5-4-10-32(14-17)23-9-8-21-20(29-23)12-22(40-21)28(26(36)30-27(37)31-28)15-33-13-16-6-7-18(38-2)11-19(16)24(33)34/h6-9,11-12,17H,3-5,10,13-15H2,1-2H3,(H2,30,31,36,37)/t17?,28-/m0/s1.

What are the key properties of ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate?

ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]piperidine-3-carboxylate is sourced from PubChem (CID 70234906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).