tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

C46H67N9O6 — CID 159769753

About tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine

tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine (PubChem CID 159769753) has the molecular formula C46H67N9O6 and a molecular weight of 842.10 g/mol. Its IUPAC name is tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

• Compound Name: tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
• PubChem CID: 159769753
• Molecular Formula: C46H67N9O6
• Molecular Weight: 842.10 g/mol
• Exact Mass: 841.52
• IUPAC Name: tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
• SMILES: CC(C)(C)OC(=O)N1CCc2[nH]ccc2C1.Cn1c(C#N)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cn1ccc2c1CCN(C(=O)OC(C)(C)C)C2.c1cc2c([nH]1)CCNC2
• InChI: InChI=1S/C14H19N3O2.C13H20N2O2.C12H18N2O2.C7H10N2/c1-14(2,3)19-13(18)17-6-5-12-10(9-17)7-11(8-15)16(12)4;1-13(2,3)17-12(16)15-8-6-11-10(9-15)5-7-14(11)4;1-12(2,3)16-11(15)14-7-5-10-9(8-14)4-6-13-10;1-4-9-7-2-3-8-5-6(1)7/h7H,5-6,9H2,1-4H3;5,7H,6,8-9H2,1-4H3;4,6,13H,5,7-8H2,1-3H3;1,4,8-9H,2-3,5H2
• InChIKey: NFYRSANFQOPHAY-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 165.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.10
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

The IUPAC name of tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine (CID 159769753) is tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine.

What is the SMILES notation for tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

The canonical SMILES for tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine is CC(C)(C)OC(=O)N1CCc2[nH]ccc2C1.Cn1c(C#N)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cn1ccc2c1CCN(C(=O)OC(C)(C)C)C2.c1cc2c([nH]1)CCNC2.

What is the InChIKey of tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

The InChIKey is NFYRSANFQOPHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C13H20N2O2.C12H18N2O2.C7H10N2/c1-14(2,3)19-13(18)17-6-5-12-10(9-17)7-11(8-15)16(12)4;1-13(2,3)17-12(16)15-8-6-11-10(9-15)5-7-14(11)4;1-12(2,3)16-11(15)14-7-5-10-9(8-14)4-6-13-10;1-4-9-7-2-3-8-5-6(1)7/h7H,5-6,9H2,1-4H3;5,7H,6,8-9H2,1-4H3;4,6,13H,5,7-8H2,1-3H3;1,4,8-9H,2-3,5H2.

What are the key properties of tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine?

tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 842.10 g/mol, XLogP of 7.48, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-cyano-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-5-carboxylate;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 159769753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).