tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate

C34H44N6O4 — CID 68757070

About tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate

tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate (PubChem CID 68757070) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68757070
• Molecular Formula: C34H44N6O4
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.34
• IUPAC Name: tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C17H23N3O2.C17H21N3O2/c2*1-17(2,3)22-16(21)20-9-6-12(7-10-20)14-11-19-15-13(14)5-4-8-18-15/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,19);4-6,8,11H,7,9-10H2,1-3H3,(H,18,19)
• InChIKey: BHTRSCRQLXFFKU-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate (CID 68757070) is tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ncccc23)CC1.

What is the InChIKey of tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?

The InChIKey is BHTRSCRQLXFFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.C17H21N3O2/c2*1-17(2,3)22-16(21)20-9-6-12(7-10-20)14-11-19-15-13(14)5-4-8-18-15/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,19);4-6,8,11H,7,9-10H2,1-3H3,(H,18,19).

What are the key properties of tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?

tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate has a molecular weight of 600.76 g/mol, XLogP of 7.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68757070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).