(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide

C19H29N3O2 — CID 89096767

IUPAC(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide
SMILESC=C/C=C(NC)\C(/C=C\CC(=O)NCC(=O)N1CCC[C@@H]1C)=C/C
InChIInChI=1S/C19H29N3O2/c1-5-9-17(20-4)16(6-2)11-7-12-18(23)21-14-19(24)22-13-8-10-15(22)3/h5-7,9,11,15,20H,1,8,10,12-14H2,2-4H3,(H,21,23)/b11-7-,16-6-,17-9+/t15-/m0/s1
InChIKeyIIOWTESSQVHBHQ-ZIILXTSQSA-N
MW331.46 g/mol
LogP2.30
Rot. Bonds8

About (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide

(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide (PubChem CID 89096767) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide.

Molecular Properties

Compound Name(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide
PubChem CID89096767
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide
SMILESC=C/C=C(NC)\C(/C=C\CC(=O)NCC(=O)N1CCC[C@@H]1C)=C/C
InChIInChI=1S/C19H29N3O2/c1-5-9-17(20-4)16(6-2)11-7-12-18(23)21-14-19(24)22-13-8-10-15(22)3/h5-7,9,11,15,20H,1,8,10,12-14H2,2-4H3,(H,21,23)/b11-7-,16-6-,17-9+/t15-/m0/s1
InChIKeyIIOWTESSQVHBHQ-ZIILXTSQSA-N
XLogP2.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide?
The IUPAC name of (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide (CID 89096767) is (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide.
What is the SMILES notation for (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide?
The canonical SMILES for (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide is C=C/C=C(NC)\C(/C=C\CC(=O)NCC(=O)N1CCC[C@@H]1C)=C/C.
What is the InChIKey of (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide?
The InChIKey is IIOWTESSQVHBHQ-ZIILXTSQSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-5-9-17(20-4)16(6-2)11-7-12-18(23)21-14-19(24)22-13-8-10-15(22)3/h5-7,9,11,15,20H,1,8,10,12-14H2,2-4H3,(H,21,23)/b11-7-,16-6-,17-9+/t15-/m0/s1.
What are the key properties of (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide?
(3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide has a molecular weight of 331.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,6E)-5-ethylidene-6-(methylamino)-N-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]nona-3,6,8-trienamide is sourced from PubChem (CID 89096767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).