2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide

C22H27ClN2O6 — CID 160540571

IUPAC2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide
SMILESCCCNC(=O)CON=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C22H27ClN2O6/c1-2-10-24-19(28)14-31-25-15-9-7-5-3-4-6-8-11-30-22(29)20-16(12-15)21(23)18(27)13-17(20)26/h4,6-7,9,13,26-27H,2-3,5,8,10-12,14H2,1H3,(H,24,28)/b6-4+,9-7+,25-15?
InChIKeyMWCBDEKFXXUNQV-JOSQVWTGSA-N
MW450.92 g/mol
LogP3.65
Rot. Bonds5

About 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide

2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide (PubChem CID 160540571) has the molecular formula C22H27ClN2O6 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide.

Molecular Properties

Compound Name2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide
PubChem CID160540571
Molecular FormulaC22H27ClN2O6
Molecular Weight450.92 g/mol
Exact Mass450.16
IUPAC Name2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide
SMILESCCCNC(=O)CON=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C22H27ClN2O6/c1-2-10-24-19(28)14-31-25-15-9-7-5-3-4-6-8-11-30-22(29)20-16(12-15)21(23)18(27)13-17(20)26/h4,6-7,9,13,26-27H,2-3,5,8,10-12,14H2,1H3,(H,24,28)/b6-4+,9-7+,25-15?
InChIKeyMWCBDEKFXXUNQV-JOSQVWTGSA-N
XLogP3.65
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide with MolForge

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Related Compounds

(6E,10E,12E)-12-ethoxyimino-16,18-dihydroxy-15-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 89014950
(6E,10E,12E)-12-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]imino-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421974
N-(2-hydroxyethyl)-2-[(Z)-[(6E,10E)-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetamide
CID 143835784
N-(2-hydroxyethyl)-2-[(E)-[(6E,10E)-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetamide;methylcyclopropane
CID 143835906
(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]imino-16-hydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-18-carbaldehyde
CID 143836036
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
bis((6E,10E)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one);tris((6E,10E)-15-chloro-16,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one);3-chloroprop-1-ene;ethane;methanol;bis(3-methoxyprop-1-ene)
CID 158139252
2-[(Z)-[(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-(2-ethoxyethyl)acetamide
CID 172967279
2-[(Z)-[(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-[2-(diethylamino)ethyl]acetamide
CID 172967277
(6E,10E,12Z)-4-(2-azidoethyl)-15-chloro-16,18-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 58421941
(4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 59578173
(4R,6E,10E,12E)-15-chloro-18-ethyl-16-hydroxy-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 89167153

Frequently Asked Questions

What is the IUPAC name of 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide?
The IUPAC name of 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide (CID 160540571) is 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide.
What is the SMILES notation for 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide?
The canonical SMILES for 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide is CCCNC(=O)CON=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide?
The InChIKey is MWCBDEKFXXUNQV-JOSQVWTGSA-N. The full InChI is InChI=1S/C22H27ClN2O6/c1-2-10-24-19(28)14-31-25-15-9-7-5-3-4-6-8-11-30-22(29)20-16(12-15)21(23)18(27)13-17(20)26/h4,6-7,9,13,26-27H,2-3,5,8,10-12,14H2,1H3,(H,24,28)/b6-4+,9-7+,25-15?.
What are the key properties of 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide?
2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide has a molecular weight of 450.92 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N-propylacetamide is sourced from PubChem (CID 160540571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).