2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone

C30H39ClN2O4 — CID 143836029

About 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone

2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone (PubChem CID 143836029) has the molecular formula C30H39ClN2O4 and a molecular weight of 527.11 g/mol. Its IUPAC name is 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone
• PubChem CID: 143836029
• Molecular Formula: C30H39ClN2O4
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.26
• IUPAC Name: 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone
• SMILES: C=C1OCCC/C=C/C(C)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(C3CC3)c21
• InChI: InChI=1S/C30H39ClN2O4/c1-21-10-5-3-8-17-36-22(2)29-25(23-13-14-23)19-27(34)30(31)26(29)18-24(12-9-11-21)32-37-20-28(35)33-15-6-4-7-16-33/h5,9-10,12,19,21,23,34H,2-4,6-8,11,13-18,20H2,1H3/b10-5+,12-9+,32-24-
• InChIKey: LFRFCLQFTLBXQX-XCQJGREXSA-N
• XLogP: 6.77
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	6.77
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)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone (CID 143836029) is 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone is C=C1OCCC/C=C/C(C)C/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(C3CC3)c21.

What is the InChIKey of 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The InChIKey is LFRFCLQFTLBXQX-XCQJGREXSA-N. The full InChI is InChI=1S/C30H39ClN2O4/c1-21-10-5-3-8-17-36-22(2)29-25(23-13-14-23)19-27(34)30(31)26(29)18-24(12-9-11-21)32-37-20-28(35)33-15-6-4-7-16-33/h5,9-10,12,19,21,23,34H,2-4,6-8,11,13-18,20H2,1H3/b10-5+,12-9+,32-24-.

What are the key properties of 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone?

2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone has a molecular weight of 527.11 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(7E,11E)-16-chloro-19-cyclopropyl-17-hydroxy-9-methyl-2-methylidene-3-oxabicyclo[13.4.0]nonadeca-1(15),7,11,16,18-pentaen-13-ylidene]amino]oxy-1-piperidin-1-ylethanone is sourced from PubChem (CID 143836029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).