tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H40N2O8 — CID 10555247

About tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10555247) has the molecular formula C32H40N2O8 and a molecular weight of 580.68 g/mol. Its IUPAC name is tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 10555247
• Molecular Formula: C32H40N2O8
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.28
• IUPAC Name: tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCOC(=O)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)C(=O)OCC)cc2)C1
• InChI: InChI=1S/C32H40N2O8/c1-6-18-39-30(36)34-17-15-27(21-34)40-25-11-9-23(10-12-25)28(29(35)38-7-2)41-26-13-8-22-14-16-33(20-24(22)19-26)31(37)42-32(3,4)5/h6,8-13,19,27-28H,1,7,14-18,20-21H2,2-5H3/t27-,28?/m0/s1
• InChIKey: UFGYKIGEVWGZSG-MBMZGMDYSA-N
• XLogP: 5.44
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10555247) is tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCOC(=O)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)C(=O)OCC)cc2)C1.

What is the InChIKey of tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is UFGYKIGEVWGZSG-MBMZGMDYSA-N. The full InChI is InChI=1S/C32H40N2O8/c1-6-18-39-30(36)34-17-15-27(21-34)40-25-11-9-23(10-12-25)28(29(35)38-7-2)41-26-13-8-22-14-16-33(20-24(22)19-26)31(37)42-32(3,4)5/h6,8-13,19,27-28H,1,7,14-18,20-21H2,2-5H3/t27-,28?/m0/s1.

What are the key properties of tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10555247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).