methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate

C28H38N3O6+ — CID 91057354

About methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate

methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 91057354) has the molecular formula C28H38N3O6+ and a molecular weight of 512.63 g/mol. Its IUPAC name is methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate
• PubChem CID: 91057354
• Molecular Formula: C28H38N3O6+
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• IUPAC Name: methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate
• SMILES: C=Cc1ccc2ccnc(O[C@@H]3CC(C)[N+](C(=O)OC)(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C3)c2c1
• InChI: InChI=1S/C28H37N3O6/c1-9-19-10-11-20-12-13-29-24(22(20)15-19)36-21-14-18(4)31(16-21,27(34)35-8)25(32)23(17(2)3)30-26(33)37-28(5,6)7/h9-13,15,17-18,21,23H,1,14,16H2,2-8H3/p+1/t18?,21-,23?,31?/m1/s1
• InChIKey: CGHXFDVYNIDELH-OXUOFTEFSA-O
• XLogP: 5.08
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate?

The IUPAC name of methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate (CID 91057354) is methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate.

What is the SMILES notation for methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate?

The canonical SMILES for methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate is C=Cc1ccc2ccnc(O[C@@H]3CC(C)[N+](C(=O)OC)(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C3)c2c1.

What is the InChIKey of methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate?

The InChIKey is CGHXFDVYNIDELH-OXUOFTEFSA-O. The full InChI is InChI=1S/C28H37N3O6/c1-9-19-10-11-20-12-13-29-24(22(20)15-19)36-21-14-18(4)31(16-21,27(34)35-8)25(32)23(17(2)3)30-26(33)37-28(5,6)7/h9-13,15,17-18,21,23H,1,14,16H2,2-8H3/p+1/t18?,21-,23?,31?/m1/s1.

What are the key properties of methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate?

methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 91057354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).