(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C34H44N4O5 — CID 58950843

About (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 58950843) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 58950843
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cccc(/C=C/C(=O)N2CCC(O)(C(O)CN3CCC(c4c[nH]c5ccc(N6CCOCC6)cc45)CC3)CC2)c1
• InChI: InChI=1S/C34H44N4O5/c1-42-28-4-2-3-25(21-28)5-8-33(40)38-15-11-34(41,12-16-38)32(39)24-36-13-9-26(10-14-36)30-23-35-31-7-6-27(22-29(30)31)37-17-19-43-20-18-37/h2-8,21-23,26,32,35,39,41H,9-20,24H2,1H3/b8-5+
• InChIKey: CEPUANBXZYJFOE-VMPITWQZSA-N
• XLogP: 3.62
• TPSA: 101.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 58950843) is (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCC(O)(C(O)CN3CCC(c4c[nH]c5ccc(N6CCOCC6)cc45)CC3)CC2)c1.

What is the InChIKey of (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is CEPUANBXZYJFOE-VMPITWQZSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-42-28-4-2-3-25(21-28)5-8-33(40)38-15-11-34(41,12-16-38)32(39)24-36-13-9-26(10-14-36)30-23-35-31-7-6-27(22-29(30)31)37-17-19-43-20-18-37/h2-8,21-23,26,32,35,39,41H,9-20,24H2,1H3/b8-5+.

What are the key properties of (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

(E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 588.75 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 58950843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).