2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

C18H27N3O3 — CID 154069341

About 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (PubChem CID 154069341) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
• PubChem CID: 154069341
• Molecular Formula: C18H27N3O3
• Molecular Weight: 333.43 g/mol
• Exact Mass: 333.21
• IUPAC Name: 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
• SMILES: CN[C@@H](C)CC=Cc1cncc(O[C@H]2CCN(C(=O)COC)C2)c1
• InChI: InChI=1S/C18H27N3O3/c1-14(19-2)5-4-6-15-9-17(11-20-10-15)24-16-7-8-21(12-16)18(22)13-23-3/h4,6,9-11,14,16,19H,5,7-8,12-13H2,1-3H3/t14-,16-/m0/s1
• InChIKey: ZYQUQCGRQABERF-HOCLYGCPSA-N
• XLogP: 1.72
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.43
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (CID 154069341) is 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is CN[C@@H](C)CC=Cc1cncc(O[C@H]2CCN(C(=O)COC)C2)c1.

What is the InChIKey of 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

The InChIKey is ZYQUQCGRQABERF-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(19-2)5-4-6-15-9-17(11-20-10-15)24-16-7-8-21(12-16)18(22)13-23-3/h4,6,9-11,14,16,19H,5,7-8,12-13H2,1-3H3/t14-,16-/m0/s1.

What are the key properties of 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone has a molecular weight of 333.43 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[(3S)-3-[[5-[(4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 154069341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).