methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate

C19H26N2O4 — CID 156560317

IUPACmethyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate
SMILESC=C/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NC/C=C/C(=O)OC)C1
InChIInChI=1S/C19H26N2O4/c1-4-5-6-9-15(2)19(24)21-13-8-10-16(14-21)18(23)20-12-7-11-17(22)25-3/h4-7,9,11,16H,1,8,10,12-14H2,2-3H3,(H,20,23)/b6-5-,11-7+,15-9+/t16-/m0/s1
InChIKeyQGQWBXPPTCRGNI-GJKTZLPUSA-N
MW346.43 g/mol
LogP1.76
Rot. Bonds7

About methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate

methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate (PubChem CID 156560317) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate
PubChem CID156560317
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate
SMILESC=C/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NC/C=C/C(=O)OC)C1
InChIInChI=1S/C19H26N2O4/c1-4-5-6-9-15(2)19(24)21-13-8-10-16(14-21)18(23)20-12-7-11-17(22)25-3/h4-7,9,11,16H,1,8,10,12-14H2,2-3H3,(H,20,23)/b6-5-,11-7+,15-9+/t16-/m0/s1
InChIKeyQGQWBXPPTCRGNI-GJKTZLPUSA-N
XLogP1.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate (CID 156560317) is methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate is C=C/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NC/C=C/C(=O)OC)C1.
What is the InChIKey of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
The InChIKey is QGQWBXPPTCRGNI-GJKTZLPUSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-5-6-9-15(2)19(24)21-13-8-10-16(14-21)18(23)20-12-7-11-17(22)25-3/h4-7,9,11,16H,1,8,10,12-14H2,2-3H3,(H,20,23)/b6-5-,11-7+,15-9+/t16-/m0/s1.
What are the key properties of methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 156560317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).