5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine

C26H34N6 — CID 143630750

IUPAC5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine
SMILESC1CCNC1.C=C/C(=C\C(=C)C1=CC(c2cnc[nH]2)=CCC1)c1cnc(C2CCCN2)[nH]1
InChIInChI=1S/C22H25N5.C4H9N/c1-3-16(21-13-25-22(27-21)19-8-5-9-24-19)10-15(2)17-6-4-7-18(11-17)20-12-23-14-26-20;1-2-4-5-3-1/h3,7,10-14,19,24H,1-2,4-6,8-9H2,(H,23,26)(H,25,27);5H,1-4H2/b16-10+;
InChIKeyOUENMGPJQVDDLP-QFHYWFJHSA-N
MW430.60 g/mol
LogP4.86
Rot. Bonds6

About 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine

5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine (PubChem CID 143630750) has the molecular formula C26H34N6 and a molecular weight of 430.60 g/mol. Its IUPAC name is 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine.

Molecular Properties

Compound Name5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine
PubChem CID143630750
Molecular FormulaC26H34N6
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC Name5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine
SMILESC1CCNC1.C=C/C(=C\C(=C)C1=CC(c2cnc[nH]2)=CCC1)c1cnc(C2CCCN2)[nH]1
InChIInChI=1S/C22H25N5.C4H9N/c1-3-16(21-13-25-22(27-21)19-8-5-9-24-19)10-15(2)17-6-4-7-18(11-17)20-12-23-14-26-20;1-2-4-5-3-1/h3,7,10-14,19,24H,1-2,4-6,8-9H2,(H,23,26)(H,25,27);5H,1-4H2/b16-10+;
InChIKeyOUENMGPJQVDDLP-QFHYWFJHSA-N
XLogP4.86
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine?
The IUPAC name of 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine (CID 143630750) is 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine.
What is the SMILES notation for 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine?
The canonical SMILES for 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine is C1CCNC1.C=C/C(=C\C(=C)C1=CC(c2cnc[nH]2)=CCC1)c1cnc(C2CCCN2)[nH]1.
What is the InChIKey of 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine?
The InChIKey is OUENMGPJQVDDLP-QFHYWFJHSA-N. The full InChI is InChI=1S/C22H25N5.C4H9N/c1-3-16(21-13-25-22(27-21)19-8-5-9-24-19)10-15(2)17-6-4-7-18(11-17)20-12-23-14-26-20;1-2-4-5-3-1/h3,7,10-14,19,24H,1-2,4-6,8-9H2,(H,23,26)(H,25,27);5H,1-4H2/b16-10+;.
What are the key properties of 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine?
5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine has a molecular weight of 430.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-5-[3-(1H-imidazol-5-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-3-yl]-2-pyrrolidin-2-yl-1H-imidazole;pyrrolidine is sourced from PubChem (CID 143630750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).