1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C19H26N4O2 — CID 128989784

About 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 128989784) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• PubChem CID: 128989784
• Molecular Formula: C19H26N4O2
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.21
• IUPAC Name: 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• SMILES: CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)Cc2c[nH]c3ncccc23)C1
• InChI: InChI=1S/C19H26N4O2/c1-25-16-10-15(12-22-7-2-3-8-22)23(13-16)18(24)9-14-11-21-19-17(14)5-4-6-20-19/h4-6,11,15-16H,2-3,7-10,12-13H2,1H3,(H,20,21)/t15-,16-/m0/s1
• InChIKey: BQKHLLJSTCMBFN-HOTGVXAUSA-N
• XLogP: 1.82
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The IUPAC name of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 128989784) is 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

What is the SMILES notation for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The canonical SMILES for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)Cc2c[nH]c3ncccc23)C1.

What is the InChIKey of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The InChIKey is BQKHLLJSTCMBFN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-25-16-10-15(12-22-7-2-3-8-22)23(13-16)18(24)9-14-11-21-19-17(14)5-4-6-20-19/h4-6,11,15-16H,2-3,7-10,12-13H2,1H3,(H,20,21)/t15-,16-/m0/s1.

What are the key properties of 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 342.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 128989784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).