(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile

C23H26N2O — CID 154968389

IUPAC(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile
SMILESC=C(/C=C\C=C/C)[C@H]1CCN(C(=O)/C(C#N)=C/[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C23H26N2O/c1-4-5-7-10-18(2)21-13-14-25(17-21)23(26)22(16-24)15-19(3)20-11-8-6-9-12-20/h4-12,15,19,21H,2,13-14,17H2,1,3H3/b5-4-,10-7-,22-15+/t19-,21+/m1/s1
InChIKeySOKHZPIUXHPPIR-KOQGCSIKSA-N
MW346.47 g/mol
LogP4.78
Rot. Bonds6

About (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile

(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile (PubChem CID 154968389) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile.

Molecular Properties

Compound Name(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile
PubChem CID154968389
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile
SMILESC=C(/C=C\C=C/C)[C@H]1CCN(C(=O)/C(C#N)=C/[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C23H26N2O/c1-4-5-7-10-18(2)21-13-14-25(17-21)23(26)22(16-24)15-19(3)20-11-8-6-9-12-20/h4-12,15,19,21H,2,13-14,17H2,1,3H3/b5-4-,10-7-,22-15+/t19-,21+/m1/s1
InChIKeySOKHZPIUXHPPIR-KOQGCSIKSA-N
XLogP4.78
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 154587140
(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 147489700
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
2-cyano-4-phenylpent-2-enamide
CID 3282081
2-[(3S,4S)-3-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 171147214
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831735
1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832315
4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
CID 89363927
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662

Frequently Asked Questions

What is the IUPAC name of (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile?
The IUPAC name of (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile (CID 154968389) is (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile.
What is the SMILES notation for (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile?
The canonical SMILES for (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile is C=C(/C=C\C=C/C)[C@H]1CCN(C(=O)/C(C#N)=C/[C@@H](C)c2ccccc2)C1.
What is the InChIKey of (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile?
The InChIKey is SOKHZPIUXHPPIR-KOQGCSIKSA-N. The full InChI is InChI=1S/C23H26N2O/c1-4-5-7-10-18(2)21-13-14-25(17-21)23(26)22(16-24)15-19(3)20-11-8-6-9-12-20/h4-12,15,19,21H,2,13-14,17H2,1,3H3/b5-4-,10-7-,22-15+/t19-,21+/m1/s1.
What are the key properties of (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile?
(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile has a molecular weight of 346.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile is sourced from PubChem (CID 154968389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).