(6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one

C29H41ClN2O4 — CID 58373375

IUPAC(6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
SMILESCCCC1C/C=C/CCCC/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(C)cc(C)c2C(=O)O1
InChIInChI=1S/C29H41ClN2O4/c1-4-13-24-15-10-7-5-6-9-14-23(31-35-20-26(33)32-16-11-8-12-17-32)19-25-27(29(34)36-24)21(2)18-22(3)28(25)30/h7,10,18,24H,4-6,8-9,11-17,19-20H2,1-3H3/b10-7+,31-23+
InChIKeyVFZCUUXPROCLNT-IWHGMBCMSA-N
MW517.11 g/mol
LogP6.73
Rot. Bonds5

About (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one

(6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one (PubChem CID 58373375) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.11 g/mol. Its IUPAC name is (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one.

Molecular Properties

Compound Name(6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
PubChem CID58373375
Molecular FormulaC29H41ClN2O4
Molecular Weight517.11 g/mol
Exact Mass516.28
IUPAC Name(6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
SMILESCCCC1C/C=C/CCCC/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(C)cc(C)c2C(=O)O1
InChIInChI=1S/C29H41ClN2O4/c1-4-13-24-15-10-7-5-6-9-14-23(31-35-20-26(33)32-16-11-8-12-17-32)19-25-27(29(34)36-24)21(2)18-22(3)28(25)30/h7,10,18,24H,4-6,8-9,11-17,19-20H2,1-3H3/b10-7+,31-23+
InChIKeyVFZCUUXPROCLNT-IWHGMBCMSA-N
XLogP6.73
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
The IUPAC name of (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one (CID 58373375) is (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one.
What is the SMILES notation for (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
The canonical SMILES for (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one is CCCC1C/C=C/CCCC/C(=N\OCC(=O)N2CCCCC2)Cc2c(Cl)c(C)cc(C)c2C(=O)O1.
What is the InChIKey of (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
The InChIKey is VFZCUUXPROCLNT-IWHGMBCMSA-N. The full InChI is InChI=1S/C29H41ClN2O4/c1-4-13-24-15-10-7-5-6-9-14-23(31-35-20-26(33)32-16-11-8-12-17-32)19-25-27(29(34)36-24)21(2)18-22(3)28(25)30/h7,10,18,24H,4-6,8-9,11-17,19-20H2,1-3H3/b10-7+,31-23+.
What are the key properties of (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one?
(6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one has a molecular weight of 517.11 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,12E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one is sourced from PubChem (CID 58373375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).