1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide

C64H92N10O13S2 — CID 157099910

About 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide

1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide (PubChem CID 157099910) has the molecular formula C64H92N10O13S2 and a molecular weight of 1273.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide
• PubChem CID: 157099910
• Molecular Formula: C64H92N10O13S2
• Molecular Weight: 1273.63 g/mol
• Exact Mass: 1272.63
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)C1CCc2nc3c(NS(C)(=O)=O)c(C(N)=O)[nH]c3cc2C1.CCOC(=O)c1c(N)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.CCOC(=O)c1c(NS(C)(=O)=O)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3
• InChI: InChI=1S/C24H35N3O6S.C23H33N3O4.C17H24N4O3S/c1-9-32-21(28)20-19(26-34(8,30)31)18-17(27(20)22(29)33-24(5,6)7)13-14-12-15(23(2,3)4)10-11-16(14)25-18;1-8-29-20(27)19-17(24)18-16(26(19)21(28)30-23(5,6)7)12-13-11-14(22(2,3)4)9-10-15(13)25-18;1-17(2,3)10-5-6-11-9(7-10)8-12-13(19-11)14(21-25(4,23)24)15(20-12)16(18)22/h13,15,26H,9-12H2,1-8H3;12,14H,8-11,24H2,1-7H3;8,10,20-21H,5-7H2,1-4H3,(H2,18,22)
• InChIKey: AFQKDEPFTWAJSY-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 330.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.63
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide (CID 157099910) is 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide.

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

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3c(NS(C)(=O)=O)c(C(N)=O)[nH]c3cc2C1.CCOC(=O)c1c(N)c2nc3c(cc2n1C(=O)OC(C)(C)C)CC(C(C)(C)C)CC3.CCOC(=O)c1c(NS(C)(=O)=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 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide?

The InChIKey is AFQKDEPFTWAJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O6S.C23H33N3O4.C17H24N4O3S/c1-9-32-21(28)20-19(26-34(8,30)31)18-17(27(20)22(29)33-24(5,6)7)13-14-12-15(23(2,3)4)10-11-16(14)25-18;1-8-29-20(27)19-17(24)18-16(26(19)21(28)30-23(5,6)7)12-13-11-14(22(2,3)4)9-10-15(13)25-18;1-17(2,3)10-5-6-11-9(7-10)8-12-13(19-11)14(21-25(4,23)24)15(20-12)16(18)22/h13,15,26H,9-12H2,1-8H3;12,14H,8-11,24H2,1-7H3;8,10,20-21H,5-7H2,1-4H3,(H2,18,22).

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

1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide has a molecular weight of 1273.63 g/mol, XLogP of 11.43, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 3-amino-7-tert-butyl-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydropyrrolo[3,2-b]quinoline-1,2-dicarboxylate;7-tert-butyl-3-(methanesulfonamido)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide is sourced from PubChem (CID 157099910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).