(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile

C33H39N5O2 — CID 155322545

IUPAC(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile
SMILESC#C/C=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4ccccc4)[C@@H](CO)C3)c(C)cc2C)CC1
InChIInChI=1S/C33H39N5O2/c1-5-10-32(26(6-2)21-34)36-15-13-27(14-16-36)35-31-20-30(24(3)19-25(31)4)33(40)37-17-18-38(29(22-37)23-39)28-11-8-7-9-12-28/h1,6-12,19-20,27,29,35,39H,13-18,22-23H2,2-4H3/b26-6-,32-10+/t29-/m1/s1
InChIKeyWXOTXYUNIWARNB-NJLUUJAGSA-N
MW537.71 g/mol
LogP4.49
Rot. Bonds7

About (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile

(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile (PubChem CID 155322545) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile.

Molecular Properties

Compound Name(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile
PubChem CID155322545
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile
SMILESC#C/C=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4ccccc4)[C@@H](CO)C3)c(C)cc2C)CC1
InChIInChI=1S/C33H39N5O2/c1-5-10-32(26(6-2)21-34)36-15-13-27(14-16-36)35-31-20-30(24(3)19-25(31)4)33(40)37-17-18-38(29(22-37)23-39)28-11-8-7-9-12-28/h1,6-12,19-20,27,29,35,39H,13-18,22-23H2,2-4H3/b26-6-,32-10+/t29-/m1/s1
InChIKeyWXOTXYUNIWARNB-NJLUUJAGSA-N
XLogP4.49
TPSA82.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
(E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile
CID 155322595
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
2-[4-[5-[(3R)-4-(3-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493336
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone
CID 158889475
(3E)-3-[4-[2,4-dimethyl-5-(3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]-2-methylidenehexa-3,5-dienenitrile
CID 142349600
2-[4-[5-[[1-[(3Z,5E)-5-cyano-3-fluorohepta-3,5-dien-1-yn-4-yl]piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-6-fluorobenzenesulfonamide
CID 155322685
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 140869962

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile?
The IUPAC name of (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile (CID 155322545) is (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile.
What is the SMILES notation for (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile?
The canonical SMILES for (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile is C#C/C=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4ccccc4)[C@@H](CO)C3)c(C)cc2C)CC1.
What is the InChIKey of (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile?
The InChIKey is WXOTXYUNIWARNB-NJLUUJAGSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-5-10-32(26(6-2)21-34)36-15-13-27(14-16-36)35-31-20-30(24(3)19-25(31)4)33(40)37-17-18-38(29(22-37)23-39)28-11-8-7-9-12-28/h1,6-12,19-20,27,29,35,39H,13-18,22-23H2,2-4H3/b26-6-,32-10+/t29-/m1/s1.
What are the key properties of (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile?
(E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile has a molecular weight of 537.71 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-ethylidene-3-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]hex-3-en-5-ynenitrile is sourced from PubChem (CID 155322545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).