tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone

C44H59FN8O4 — CID 161200200

About tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone

tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone (PubChem CID 161200200) has the molecular formula C44H59FN8O4 and a molecular weight of 784.01 g/mol. Its IUPAC name is tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
• PubChem CID: 161200200
• Molecular Formula: C44H59FN8O4
• Molecular Weight: 784.01 g/mol
• Exact Mass: 783.47
• IUPAC Name: tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
• SMILES: CC(C)(C)OC(=O)N1CCCC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.O=C(CC1CCCNC1)N1CCC2=C(C1)C(c1ccncc1)=NC2.[2H]CF
• InChI: InChI=1S/C24H32N4O3.C19H24N4O.CH3F/c1-24(2,3)31-23(30)28-11-4-5-17(15-28)13-21(29)27-12-8-19-14-26-22(20(19)16-27)18-6-9-25-10-7-18;24-18(10-14-2-1-6-21-11-14)23-9-5-16-12-22-19(17(16)13-23)15-3-7-20-8-4-15;1-2/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3;3-4,7-8,14,21H,1-2,5-6,9-13H2;1H3/i;;1D
• InChIKey: UUWIZQIIRYNBOW-PRQZKWGPSA-N
• XLogP: 5.84
• TPSA: 132.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.01
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?

The IUPAC name of tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone (CID 161200200) is tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone.

What is the SMILES notation for tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?

The canonical SMILES for tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone is CC(C)(C)OC(=O)N1CCCC(CC(=O)N2CCC3=C(C2)C(c2ccncc2)=NC3)C1.O=C(CC1CCCNC1)N1CCC2=C(C1)C(c1ccncc1)=NC2.[2H]CF.

What is the InChIKey of tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?

The InChIKey is UUWIZQIIRYNBOW-PRQZKWGPSA-N. The full InChI is InChI=1S/C24H32N4O3.C19H24N4O.CH3F/c1-24(2,3)31-23(30)28-11-4-5-17(15-28)13-21(29)27-12-8-19-14-26-22(20(19)16-27)18-6-9-25-10-7-18;24-18(10-14-2-1-6-21-11-14)23-9-5-16-12-22-19(17(16)13-23)15-3-7-20-8-4-15;1-2/h6-7,9-10,17H,4-5,8,11-16H2,1-3H3;3-4,7-8,14,21H,1-2,5-6,9-13H2;1H3/i;;1D.

What are the key properties of tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone?

tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone has a molecular weight of 784.01 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-oxo-2-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethyl]piperidine-1-carboxylate;deuterio(fluoro)methane;2-piperidin-3-yl-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 161200200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).