methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate

C19H26N2O3 — CID 142131238

IUPACmethyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate
SMILESC=C1/C=C\C=C/CC(/C=C/C(=O)NCCCCCC(=O)OC)=C\N1
InChIInChI=1S/C19H26N2O3/c1-16-9-5-3-6-10-17(15-21-16)12-13-18(22)20-14-8-4-7-11-19(23)24-2/h3,5-6,9,12-13,15,21H,1,4,7-8,10-11,14H2,2H3,(H,20,22)/b6-3-,9-5-,13-12+,17-15+
InChIKeyMRQSPYHAMGKGHV-OGCYZJCCSA-N
MW330.43 g/mol
LogP2.90
Rot. Bonds8

About methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate

methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate (PubChem CID 142131238) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate
PubChem CID142131238
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate
SMILESC=C1/C=C\C=C/CC(/C=C/C(=O)NCCCCCC(=O)OC)=C\N1
InChIInChI=1S/C19H26N2O3/c1-16-9-5-3-6-10-17(15-21-16)12-13-18(22)20-14-8-4-7-11-19(23)24-2/h3,5-6,9,12-13,15,21H,1,4,7-8,10-11,14H2,2H3,(H,20,22)/b6-3-,9-5-,13-12+,17-15+
InChIKeyMRQSPYHAMGKGHV-OGCYZJCCSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate
CID 142131227
methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate
CID 144802746
ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate
CID 145099618
Methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate
CID 156438027
Ethane;methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate
CID 156744588
Methyl 2-amino-6-(cyclooctatetraenecarbonylamino)hexanoate
CID 173948341
methyl 7-[(6-oxo-1H-pyridine-3-carbonyl)amino]heptanoate
CID 40136522
methyl 6-[(6-oxo-1H-pyridine-3-carbonyl)amino]hexanoate
CID 43404632
Methyl 6-[(1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoate
CID 43423625
methyl 6-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]hexanoate
CID 43623228
methyl 7-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]heptanoate
CID 75446915
methyl 6-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]hexanoate
CID 103717363

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate (CID 142131238) is methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate is C=C1/C=C\C=C/CC(/C=C/C(=O)NCCCCCC(=O)OC)=C\N1.
What is the InChIKey of methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate?
The InChIKey is MRQSPYHAMGKGHV-OGCYZJCCSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-16-9-5-3-6-10-17(15-21-16)12-13-18(22)20-14-8-4-7-11-19(23)24-2/h3,5-6,9,12-13,15,21H,1,4,7-8,10-11,14H2,2H3,(H,20,22)/b6-3-,9-5-,13-12+,17-15+.
What are the key properties of methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate?
methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate has a molecular weight of 330.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-3-[(2E,5Z,7Z)-9-methylidene-1,4-dihydroazonin-3-yl]prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 142131238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).