prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate

C28H34N4O5 — CID 100932702

About prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate

prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 100932702) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 100932702
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate
• SMILES: [H]/N=C(\N)N1CCc2ccc(C(C(=O)OCC)c3ccc(OC4CCN(C(=O)OCC=C)C4)cc3)cc2C1
• InChI: InChI=1S/C28H34N4O5/c1-3-15-36-28(34)32-14-12-24(18-32)37-23-9-7-20(8-10-23)25(26(33)35-4-2)21-6-5-19-11-13-31(27(29)30)17-22(19)16-21/h3,5-10,16,24-25H,1,4,11-15,17-18H2,2H3,(H3,29,30)
• InChIKey: RHJBEHQXRUJMPO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate (CID 100932702) is prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate is [H]/N=C(\N)N1CCc2ccc(C(C(=O)OCC)c3ccc(OC4CCN(C(=O)OCC=C)C4)cc3)cc2C1.

What is the InChIKey of prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is RHJBEHQXRUJMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-3-15-36-28(34)32-14-12-24(18-32)37-23-9-7-20(8-10-23)25(26(33)35-4-2)21-6-5-19-11-13-31(27(29)30)17-22(19)16-21/h3,5-10,16,24-25H,1,4,11-15,17-18H2,2H3,(H3,29,30).

What are the key properties of prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate?

prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100932702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).