(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol

C26H39N3O3 — CID 42240720

About (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol

(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 42240720) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 42240720
• Molecular Formula: C26H39N3O3
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.30
• IUPAC Name: (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
• SMILES: COc1ccc(CN(C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCCCCCC1
• InChI: InChI=1S/C26H39N3O3/c1-21-16-27-12-11-23(21)18-28(2)17-22-9-10-25(31-3)26(15-22)32-20-24(30)19-29-13-7-5-4-6-8-14-29/h9-12,15-16,24,30H,4-8,13-14,17-20H2,1-3H3/t24-/m0/s1
• InChIKey: VDQJDVBCNPTFCJ-DEOSSOPVSA-N
• XLogP: 4.04
• TPSA: 58.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 42240720) is (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol is COc1ccc(CN(C)Cc2ccncc2C)cc1OC[C@@H](O)CN1CCCCCCC1.

What is the InChIKey of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?

The InChIKey is VDQJDVBCNPTFCJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-21-16-27-12-11-23(21)18-28(2)17-22-9-10-25(31-3)26(15-22)32-20-24(30)19-29-13-7-5-4-6-8-14-29/h9-12,15-16,24,30H,4-8,13-14,17-20H2,1-3H3/t24-/m0/s1.

What are the key properties of (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol?

(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 441.62 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42240720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).