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

C25H34N2O6 — CID 143835906

IUPACN-(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
SMILESCC1CC1.O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2ccc(O)cc2C1)NCCO
InChIInChI=1S/C21H26N2O6.C4H8/c24-11-10-22-20(26)15-29-23-17-7-5-3-1-2-4-6-12-28-21(27)19-9-8-18(25)14-16(19)13-17;1-4-2-3-4/h2,4-5,7-9,14,24-25H,1,3,6,10-13,15H2,(H,22,26);4H,2-3H2,1H3/b4-2+,7-5+,23-17-;
InChIKeyYYOMHZRZLGHUFX-XUGLQOJUSA-N
MW458.56 g/mol
LogP3.29
Rot. Bonds5

About 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

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 (PubChem CID 143835906) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID143835906
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC NameN-(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
SMILESCC1CC1.O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2ccc(O)cc2C1)NCCO
InChIInChI=1S/C21H26N2O6.C4H8/c24-11-10-22-20(26)15-29-23-17-7-5-3-1-2-4-6-12-28-21(27)19-9-8-18(25)14-16(19)13-17;1-4-2-3-4/h2,4-5,7-9,14,24-25H,1,3,6,10-13,15H2,(H,22,26);4H,2-3H2,1H3/b4-2+,7-5+,23-17-;
InChIKeyYYOMHZRZLGHUFX-XUGLQOJUSA-N
XLogP3.29
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.29
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'}

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Related Compounds

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
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
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)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627393
N-benzyl-2-[(Z)-[(6E,10E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxyacetamide;N-benzyl-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]oxyacetamide;2-[(Z)-[(6E)-16,18-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide
CID 123588892
(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
(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
2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide
CID 121367046
(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
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
(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421871
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC1.O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2ccc(O)cc2C1)NCCO.
What is the InChIKey of 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?
The InChIKey is YYOMHZRZLGHUFX-XUGLQOJUSA-N. The full InChI is InChI=1S/C21H26N2O6.C4H8/c24-11-10-22-20(26)15-29-23-17-7-5-3-1-2-4-6-12-28-21(27)19-9-8-18(25)14-16(19)13-17;1-4-2-3-4/h2,4-5,7-9,14,24-25H,1,3,6,10-13,15H2,(H,22,26);4H,2-3H2,1H3/b4-2+,7-5+,23-17-;.
What are the key properties of 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?
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 has a molecular weight of 458.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143835906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).