1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C66H88N8O9 — CID 161380288

About 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 161380288) has the molecular formula C66H88N8O9 and a molecular weight of 1137.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• PubChem CID: 161380288
• Molecular Formula: C66H88N8O9
• Molecular Weight: 1137.48 g/mol
• Exact Mass: 1136.67
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2cc3c(nc2c1/C=C/C#N)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CCCN)CCC(C(C)(C)C)C3.CCOC(=O)c1c(C=O)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
• InChI: InChI=1S/C24H32N2O5.C21H31N3O2.C21H25N3O2/c1-8-30-21(28)20-16(13-27)19-18(26(20)22(29)31-24(5,6)7)12-14-11-15(23(2,3)4)9-10-17(14)25-19;2*1-5-26-20(25)19-15(7-6-10-22)18-17(24-19)12-13-11-14(21(2,3)4)8-9-16(13)23-18/h12-13,15H,8-11H2,1-7H3;12,14,24H,5-11,22H2,1-4H3;6-7,12,14,24H,5,8-9,11H2,1-4H3/b;;7-6+
• InChIKey: VRPZSVLUHNOGQK-GYQPYIDCSA-N
• XLogP: 13.17
• TPSA: 247.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.48
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 161380288) is 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(nc2c1/C=C/C#N)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1CCCN)CCC(C(C)(C)C)C3.CCOC(=O)c1c(C=O)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

The InChIKey is VRPZSVLUHNOGQK-GYQPYIDCSA-N. The full InChI is InChI=1S/C24H32N2O5.C21H31N3O2.C21H25N3O2/c1-8-30-21(28)20-16(13-27)19-18(26(20)22(29)31-24(5,6)7)12-14-11-15(23(2,3)4)9-10-17(14)25-19;2*1-5-26-20(25)19-15(7-6-10-22)18-17(24-19)12-13-11-14(21(2,3)4)8-9-16(13)23-18/h12-13,15H,8-11H2,1-7H3;12,14,24H,5-11,22H2,1-4H3;6-7,12,14,24H,5,8-9,11H2,1-4H3/b;;7-6+.

What are the key properties of 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?

1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 1137.48 g/mol, XLogP of 13.17, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-formyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;ethyl 3-(3-aminopropyl)-7-tert-butyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate;ethyl 7-tert-butyl-3-[(E)-2-cyanoethenyl]-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 161380288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).