dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one

C82H76Li2N18O15 — CID 162099069

About dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one

dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one (PubChem CID 162099069) has the molecular formula C82H76Li2N18O15 and a molecular weight of 1567.50 g/mol. Its IUPAC name is dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one.

Molecular Properties

• Compound Name: dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one
• PubChem CID: 162099069
• Molecular Formula: C82H76Li2N18O15
• Molecular Weight: 1567.50 g/mol
• Exact Mass: 1566.61
• IUPAC Name: dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one
• SMILES: NCC(CC(O)c1cc2cccnc2[nH]1)OC1CCCCO1.O=C([O-])n1[c-]cc2cccnc21.O=C1NCC(OC2CCCCO2)c2cc3cccnc3n21.O=C1c2ccccc2C(=O)N1CC(O)c1cc2cccnc2[nH]1.O=CCN1C(=O)c2cccnc2C1=O.O=c1[nH]ccc2cc3cccnc3n12.[Li+].[Li+].c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C17H13N3O3.C16H23N3O3.C15H17N3O3.C10H7N3O.C9H6N2O3.C8H5N2O2.C7H6N2.2Li/c21-14(13-8-10-4-3-7-18-15(10)19-13)9-20-16(22)11-5-1-2-6-12(11)17(20)23;17-10-12(22-15-5-1-2-7-21-15)9-14(20)13-8-11-4-3-6-18-16(11)19-13;19-15-17-9-12(21-13-5-1-2-7-20-13)11-8-10-4-3-6-16-14(10)18(11)15;14-10-12-5-3-8-6-7-2-1-4-11-9(7)13(8)10;12-5-4-11-8(13)6-2-1-3-10-7(6)9(11)14;11-8(12)10-5-3-6-2-1-4-9-7(6)10;1-2-6-3-5-9-7(6)8-4-1;;/h1-8,14,21H,9H2,(H,18,19);3-4,6,8,12,14-15,20H,1-2,5,7,9-10,17H2,(H,18,19);3-4,6,8,12-13H,1-2,5,7,9H2,(H,17,19);1-6H,(H,12,14);1-3,5H,4H2;1-4H,(H,11,12);1-5H,(H,8,9);;/q;;;;;-1;;2*+1/p-1
• InChIKey: YTFXRIQTOQBRHV-UHFFFAOYSA-M
• XLogP: 2.59
• TPSA: 449.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one?

The IUPAC name of dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one (CID 162099069) is dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one.

What is the SMILES notation for dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one?

The canonical SMILES for dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one is NCC(CC(O)c1cc2cccnc2[nH]1)OC1CCCCO1.O=C([O-])n1[c-]cc2cccnc21.O=C1NCC(OC2CCCCO2)c2cc3cccnc3n21.O=C1c2ccccc2C(=O)N1CC(O)c1cc2cccnc2[nH]1.O=CCN1C(=O)c2cccnc2C1=O.O=c1[nH]ccc2cc3cccnc3n12.[Li+].[Li+].c1cnc2[nH]ccc2c1.

What is the InChIKey of dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one?

The InChIKey is YTFXRIQTOQBRHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N3O3.C16H23N3O3.C15H17N3O3.C10H7N3O.C9H6N2O3.C8H5N2O2.C7H6N2.2Li/c21-14(13-8-10-4-3-7-18-15(10)19-13)9-20-16(22)11-5-1-2-6-12(11)17(20)23;17-10-12(22-15-5-1-2-7-21-15)9-14(20)13-8-11-4-3-6-18-16(11)19-13;19-15-17-9-12(21-13-5-1-2-7-20-13)11-8-10-4-3-6-16-14(10)18(11)15;14-10-12-5-3-8-6-7-2-1-4-11-9(7)13(8)10;12-5-4-11-8(13)6-2-1-3-10-7(6)9(11)14;11-8(12)10-5-3-6-2-1-4-9-7(6)10;1-2-6-3-5-9-7(6)8-4-1;;/h1-8,14,21H,9H2,(H,18,19);3-4,6,8,12,14-15,20H,1-2,5,7,9-10,17H2,(H,18,19);3-4,6,8,12-13H,1-2,5,7,9H2,(H,17,19);1-6H,(H,12,14);1-3,5H,4H2;1-4H,(H,11,12);1-5H,(H,8,9);;/q;;;;;-1;;2*+1/p-1.

What are the key properties of dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one?

dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one has a molecular weight of 1567.50 g/mol, XLogP of 2.59, 13 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;4-amino-3-(oxan-2-yloxy)-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)butan-1-ol;2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetaldehyde;2-[2-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]isoindole-1,3-dione;10-(oxan-2-yloxy)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-13-one;1H-pyrrolo[2,3-b]pyridine;2H-pyrrolo[2,3-b]pyridin-2-ide-1-carboxylate;1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaen-13-one is sourced from PubChem (CID 162099069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).