(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one

C33H40N4O3 — CID 92763270

About (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 92763270) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 92763270
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)N2CCC[C@H](COc3ccc(CN4CCN(Cc5cccnc5)CC4)cc3)C2)cc1
• InChI: InChI=1S/C33H40N4O3/c1-39-31-11-6-27(7-12-31)10-15-33(38)37-17-3-5-30(25-37)26-40-32-13-8-28(9-14-32)23-35-18-20-36(21-19-35)24-29-4-2-16-34-22-29/h2,4,6-16,22,30H,3,5,17-21,23-26H2,1H3/b15-10+/t30-/m0/s1
• InChIKey: NBLDGPTWGLPEBJ-RPIKRSNWSA-N
• XLogP: 4.74
• TPSA: 58.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one (CID 92763270) is (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC[C@H](COc3ccc(CN4CCN(Cc5cccnc5)CC4)cc3)C2)cc1.

What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NBLDGPTWGLPEBJ-RPIKRSNWSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-39-31-11-6-27(7-12-31)10-15-33(38)37-17-3-5-30(25-37)26-40-32-13-8-28(9-14-32)23-35-18-20-36(21-19-35)24-29-4-2-16-34-22-29/h2,4,6-16,22,30H,3,5,17-21,23-26H2,1H3/b15-10+/t30-/m0/s1.

What are the key properties of (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 540.71 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 92763270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).