methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride

C23H34ClN3O3 — CID 158535693

IUPACmethyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride
SMILESC=C/C=C\C=C\N1CC2(CCN(CCC(=C/C=C)/N=C/OC)CC2)OC(C)C1=O.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-5-7-8-9-14-26-18-23(29-20(3)22(26)27)12-16-25(17-13-23)15-11-21(10-6-2)24-19-28-4;/h5-10,14,19-20H,1-2,11-13,15-18H2,3-4H3;1H/b8-7-,14-9+,21-10-,24-19+;
InChIKeyKERXBDMREBOESL-VKYCOLRVSA-N
MW436.00 g/mol
LogP3.88
Rot. Bonds9

About methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride

methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride (PubChem CID 158535693) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride
PubChem CID158535693
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Namemethyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride
SMILESC=C/C=C\C=C\N1CC2(CCN(CCC(=C/C=C)/N=C/OC)CC2)OC(C)C1=O.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-5-7-8-9-14-26-18-23(29-20(3)22(26)27)12-16-25(17-13-23)15-11-21(10-6-2)24-19-28-4;/h5-10,14,19-20H,1-2,11-13,15-18H2,3-4H3;1H/b8-7-,14-9+,21-10-,24-19+;
InChIKeyKERXBDMREBOESL-VKYCOLRVSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride?
The IUPAC name of methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride (CID 158535693) is methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride.
What is the SMILES notation for methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride?
The canonical SMILES for methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride is C=C/C=C\C=C\N1CC2(CCN(CCC(=C/C=C)/N=C/OC)CC2)OC(C)C1=O.Cl.
What is the InChIKey of methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride?
The InChIKey is KERXBDMREBOESL-VKYCOLRVSA-N. The full InChI is InChI=1S/C23H33N3O3.ClH/c1-5-7-8-9-14-26-18-23(29-20(3)22(26)27)12-16-25(17-13-23)15-11-21(10-6-2)24-19-28-4;/h5-10,14,19-20H,1-2,11-13,15-18H2,3-4H3;1H/b8-7-,14-9+,21-10-,24-19+;.
What are the key properties of methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride?
methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3Z)-1-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]hexa-3,5-dien-3-yl]methanimidate;hydrochloride is sourced from PubChem (CID 158535693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).