2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone

C30H41ClN2O4 — CID 143835886

About 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone

2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone (PubChem CID 143835886) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone
• PubChem CID: 143835886
• Molecular Formula: C30H41ClN2O4
• Molecular Weight: 529.12 g/mol
• Exact Mass: 528.28
• IUPAC Name: 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone
• SMILES: C=C1OC(CCC)C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(CC)c21
• InChI: InChI=1S/C30H41ClN2O4/c1-4-14-25-16-11-8-6-7-10-15-24(32-36-21-28(35)33-17-12-9-13-18-33)20-26-29(22(3)37-25)23(5-2)19-27(34)30(26)31/h8,10-11,15,19,25,34H,3-7,9,12-14,16-18,20-21H2,1-2H3/b11-8+,15-10+,32-24-
• InChIKey: YKJFOFBXMSWGKX-XDTYCVPOSA-N
• XLogP: 6.99
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone (CID 143835886) is 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone is C=C1OC(CCC)C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(CC)c21.

What is the InChIKey of 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The InChIKey is YKJFOFBXMSWGKX-XDTYCVPOSA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-4-14-25-16-11-8-6-7-10-15-24(32-36-21-28(35)33-17-12-9-13-18-33)20-26-29(22(3)37-25)23(5-2)19-27(34)30(26)31/h8,10-11,15,19,25,34H,3-7,9,12-14,16-18,20-21H2,1-2H3/b11-8+,15-10+,32-24-.

What are the key properties of 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone has a molecular weight of 529.12 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(6E,10E)-15-chloro-18-ethyl-16-hydroxy-2-methylidene-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone is sourced from PubChem (CID 143835886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).