(6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C27H36N2O4 — CID 123675188

IUPAC(6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1cc(C)c2c(c1)C/C(=N\OCC(=O)N1CCC(C)CC1)C=CCC/C=C/CCOC2=O
InChIInChI=1S/C27H36N2O4/c1-20-11-13-29(14-12-20)25(30)19-33-28-24-10-8-6-4-5-7-9-15-32-27(31)26-22(3)16-21(2)17-23(26)18-24/h5,7-8,10,16-17,20H,4,6,9,11-15,18-19H2,1-3H3/b7-5+,10-8?,28-24-
InChIKeyZGURINIBZYIVAA-FCDOKPNCSA-N
MW452.60 g/mol
LogP4.93
Rot. Bonds3

About (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 123675188) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

Compound Name(6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
PubChem CID123675188
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
SMILESCc1cc(C)c2c(c1)C/C(=N\OCC(=O)N1CCC(C)CC1)C=CCC/C=C/CCOC2=O
InChIInChI=1S/C27H36N2O4/c1-20-11-13-29(14-12-20)25(30)19-33-28-24-10-8-6-4-5-7-9-15-32-27(31)26-22(3)16-21(2)17-23(26)18-24/h5,7-8,10,16-17,20H,4,6,9,11-15,18-19H2,1-3H3/b7-5+,10-8?,28-24-
InChIKeyZGURINIBZYIVAA-FCDOKPNCSA-N
XLogP4.93
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.93
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)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one with MolForge

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Related Compounds

(6E,10E,12Z)-16,18-dimethyl-12-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 58373409
(6E,10E,12Z)-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 58373243
(6E)-15-chloro-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123199864
2-[(E)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-methylacetamide
CID 123630798
(6E,10E,12E)-12-[2-(2-ethylpiperidin-1-yl)-2-oxoethoxy]imino-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 58373274
2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
CID 58373346
tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate
CID 89166990
2-[(Z)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-(2-hydroxyethyl)acetamide;2-[(E)-[(6E,10E)-15-chloro-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-(2-hydroxyethyl)acetamide;2-[(E)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N-(2-hydroxyethyl)acetamide;(6E,10E,12Z)-16,18-dimethyl-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 172955309
(6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 58373410
(6E,12Z)-15-chloro-16,18-dimethyl-12-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123434854
(6E,10E,12Z)-15-chloro-16,18-dimethyl-12-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58373444
(5E,9E,11E)-15-hydroxy-17-methyl-11-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[11.4.0]heptadeca-1(13),5,9,14,16-pentaen-2-one
CID 121367050

Frequently Asked Questions

What is the IUPAC name of (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The IUPAC name of (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 123675188) is (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.
What is the SMILES notation for (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The canonical SMILES for (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is Cc1cc(C)c2c(c1)C/C(=N\OCC(=O)N1CCC(C)CC1)C=CCC/C=C/CCOC2=O.
What is the InChIKey of (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
The InChIKey is ZGURINIBZYIVAA-FCDOKPNCSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20-11-13-29(14-12-20)25(30)19-33-28-24-10-8-6-4-5-7-9-15-32-27(31)26-22(3)16-21(2)17-23(26)18-24/h5,7-8,10,16-17,20H,4,6,9,11-15,18-19H2,1-3H3/b7-5+,10-8?,28-24-.
What are the key properties of (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?
(6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 452.60 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,12E)-16,18-dimethyl-12-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 123675188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).