(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C27H37N3O6 — CID 143835918

IUPAC(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESNCCCOC1/C=C/CCOC(=O)c2ccc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1
InChIInChI=1S/C27H37N3O6/c28-13-7-17-34-24-9-2-5-16-35-27(33)25-12-11-23(31)19-21(25)18-22(8-6-10-24)29-36-20-26(32)30-14-3-1-4-15-30/h2,6,8-9,11-12,19,24,31H,1,3-5,7,10,13-18,20,28H2/b8-6+,9-2+,29-22-
InChIKeySWNRHQDNJCHJFH-CJBXIAKUSA-N
MW499.61 g/mol
LogP3.12
Rot. Bonds7

About (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 143835918) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID143835918
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Name(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESNCCCOC1/C=C/CCOC(=O)c2ccc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1
InChIInChI=1S/C27H37N3O6/c28-13-7-17-34-24-9-2-5-16-35-27(33)25-12-11-23(31)19-21(25)18-22(8-6-10-24)29-36-20-26(32)30-14-3-1-4-15-30/h2,6,8-9,11-12,19,24,31H,1,3-5,7,10,13-18,20,28H2/b8-6+,9-2+,29-22-
InChIKeySWNRHQDNJCHJFH-CJBXIAKUSA-N
XLogP3.12
TPSA123.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-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

Related Compounds

(6E,10E,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835925
(6E,10E,12Z)-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835908
(6E,10E,12E)-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835961
16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 76781934
(6E,10E,12Z)-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421887
(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 149073200
(6E,10E,12Z)-15-chloro-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835759
(6E,10E,12E)-18-cyclopropyl-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835972
(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421991
(4R)-8-(3-aminopropoxy)-16,18-bis(ethoxymethoxy)-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123776518
N-[3-[[(4R,6E,10E,12Z)-15-chloro-16-hydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]propyl]acetamide
CID 121367047
2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone
CID 121367059

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 143835918) is (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is NCCCOC1/C=C/CCOC(=O)c2ccc(O)cc2CC(=N\OCC(=O)N2CCCCC2)/C=C/C1.
What is the InChIKey of (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is SWNRHQDNJCHJFH-CJBXIAKUSA-N. The full InChI is InChI=1S/C27H37N3O6/c28-13-7-17-34-24-9-2-5-16-35-27(33)25-12-11-23(31)19-21(25)18-22(8-6-10-24)29-36-20-26(32)30-14-3-1-4-15-30/h2,6,8-9,11-12,19,24,31H,1,3-5,7,10,13-18,20,28H2/b8-6+,9-2+,29-22-.
What are the key properties of (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 499.61 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 143835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).