(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

C27H36N2O4 — CID 58373409

IUPAC(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
SMILESCc1cc(C)c2c(c1)CC(=N/OCC(=O)N1CCCC(C)C1)/C=C/CC/C=C/CCOC2=O
InChIInChI=1S/C27H36N2O4/c1-20-11-10-13-29(18-20)25(30)19-33-28-24-12-8-6-4-5-7-9-14-32-27(31)26-22(3)15-21(2)16-23(26)17-24/h5,7-8,12,15-16,20H,4,6,9-11,13-14,17-19H2,1-3H3/b7-5+,12-8+,28-24+
InChIKeyAXQJDTVSASRWFN-RLPZNLECSA-N
MW452.60 g/mol
LogP4.93
Rot. Bonds3

About (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

(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 (PubChem CID 58373409) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58373409
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(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
SMILESCc1cc(C)c2c(c1)CC(=N/OCC(=O)N1CCCC(C)C1)/C=C/CC/C=C/CCOC2=O
InChIInChI=1S/C27H36N2O4/c1-20-11-10-13-29(18-20)25(30)19-33-28-24-12-8-6-4-5-7-9-14-32-27(31)26-22(3)15-21(2)16-23(26)17-24/h5,7-8,12,15-16,20H,4,6,9-11,13-14,17-19H2,1-3H3/b7-5+,12-8+,28-24+
InChIKeyAXQJDTVSASRWFN-RLPZNLECSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c2c(c1)CC(=N/OCC(=O)N1CCCC(C)C1)/C=C/CC/C=C/CCOC2=O.
What is the InChIKey of (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?
The InChIKey is AXQJDTVSASRWFN-RLPZNLECSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20-11-10-13-29(18-20)25(30)19-33-28-24-12-8-6-4-5-7-9-14-32-27(31)26-22(3)15-21(2)16-23(26)17-24/h5,7-8,12,15-16,20H,4,6,9-11,13-14,17-19H2,1-3H3/b7-5+,12-8+,28-24+.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 58373409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).