(E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one

C58H71N7O6 — CID 170242839

About (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one

(E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one (PubChem CID 170242839) has the molecular formula C58H71N7O6 and a molecular weight of 962.25 g/mol. Its IUPAC name is (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 170242839
• Molecular Formula: C58H71N7O6
• Molecular Weight: 962.25 g/mol
• Exact Mass: 961.55
• IUPAC Name: (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4ccc(/C=C/C(=O)N5CCC(Oc6cccc(C7CCCC7CC)c6)CC5)c(C5=C(C)CCC5)c4)CC3)c(-c3nnnn3CC)c2)CC1
• InChI: InChI=1S/C58H71N7O6/c1-5-41-12-10-16-52(41)44-13-9-14-48(37-44)69-45-27-33-63(34-28-45)56(67)23-19-42-17-21-49(38-53(42)51-15-8-11-40(51)4)70-47-29-35-64(36-30-47)57(68)24-20-43-18-22-50(39-54(43)58-59-60-61-65(58)7-3)71-46-25-31-62(32-26-46)55(66)6-2/h6,9,13-14,17-24,37-39,41,45-47,52H,2,5,7-8,10-12,15-16,25-36H2,1,3-4H3/b23-19+,24-20+
• InChIKey: SIOFTIUAEJIAPI-BLVCXSLXSA-N
• XLogP: 10.33
• TPSA: 132.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.25
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one (CID 170242839) is (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4ccc(/C=C/C(=O)N5CCC(Oc6cccc(C7CCCC7CC)c6)CC5)c(C5=C(C)CCC5)c4)CC3)c(-c3nnnn3CC)c2)CC1.

What is the InChIKey of (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is SIOFTIUAEJIAPI-BLVCXSLXSA-N. The full InChI is InChI=1S/C58H71N7O6/c1-5-41-12-10-16-52(41)44-13-9-14-48(37-44)69-45-27-33-63(34-28-45)56(67)23-19-42-17-21-49(38-53(42)51-15-8-11-40(51)4)70-47-29-35-64(36-30-47)57(68)24-20-43-18-22-50(39-54(43)58-59-60-61-65(58)7-3)71-46-25-31-62(32-26-46)55(66)6-2/h6,9,13-14,17-24,37-39,41,45-47,52H,2,5,7-8,10-12,15-16,25-36H2,1,3-4H3/b23-19+,24-20+.

What are the key properties of (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 962.25 g/mol, XLogP of 10.33, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-(2-ethylcyclopentyl)phenoxy]piperidin-1-yl]-3-[4-[1-[(E)-3-[2-(1-ethyltetrazol-5-yl)-4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]prop-2-enoyl]piperidin-4-yl]oxy-2-(2-methylcyclopenten-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 170242839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).