(E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid

C29H40ClN3O6 — CID 118497229

About (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid

(E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid (PubChem CID 118497229) has the molecular formula C29H40ClN3O6 and a molecular weight of 562.11 g/mol. Its IUPAC name is (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid
• PubChem CID: 118497229
• Molecular Formula: C29H40ClN3O6
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.26
• IUPAC Name: (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid
• SMILES: COCCCOC(CNc1ccc(O[C@@H]2CCN(c3cc(OC)ncc3Cl)C[C@H]2C)cc1)C(C)/C=C/C(=O)O
• InChI: InChI=1S/C29H40ClN3O6/c1-20(6-11-29(34)35)27(38-15-5-14-36-3)18-31-22-7-9-23(10-8-22)39-26-12-13-33(19-21(26)2)25-16-28(37-4)32-17-24(25)30/h6-11,16-17,20-21,26-27,31H,5,12-15,18-19H2,1-4H3,(H,34,35)/b11-6+/t20?,21-,26-,27?/m1/s1
• InChIKey: ZBFOYMLKKSOBBH-PCSHWUQDSA-N
• XLogP: 5.15
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid?

The IUPAC name of (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid (CID 118497229) is (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid.

What is the SMILES notation for (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid?

The canonical SMILES for (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid is COCCCOC(CNc1ccc(O[C@@H]2CCN(c3cc(OC)ncc3Cl)C[C@H]2C)cc1)C(C)/C=C/C(=O)O.

What is the InChIKey of (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid?

The InChIKey is ZBFOYMLKKSOBBH-PCSHWUQDSA-N. The full InChI is InChI=1S/C29H40ClN3O6/c1-20(6-11-29(34)35)27(38-15-5-14-36-3)18-31-22-7-9-23(10-8-22)39-26-12-13-33(19-21(26)2)25-16-28(37-4)32-17-24(25)30/h6-11,16-17,20-21,26-27,31H,5,12-15,18-19H2,1-4H3,(H,34,35)/b11-6+/t20?,21-,26-,27?/m1/s1.

What are the key properties of (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid?

(E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid has a molecular weight of 562.11 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyanilino]-5-(3-methoxypropoxy)-4-methylhex-2-enoic acid is sourced from PubChem (CID 118497229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).