1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen

C28H36N4O2 — CID 145402300

IUPAC1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen
SMILESC=C/C=C(\C=C)CNC(=O)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2.[H][H].[H][H]
InChIInChI=1S/C28H32N4O2.2H2/c1-3-7-20(4-2)17-30-26(34)31-28-13-10-27(11-14-28,12-15-28)25(33)16-23-21-8-5-6-9-22(21)24-18-29-19-32(23)24;;/h3-9,18-19,23H,1-2,10-17H2,(H2,30,31,34);2*1H/b20-7+;;
InChIKeyCMTBMQXXMGZJDJ-JJDNOXQCSA-N
MW460.62 g/mol
LogP5.59
Rot. Bonds8

About 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen

1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen (PubChem CID 145402300) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen
PubChem CID145402300
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen
SMILESC=C/C=C(\C=C)CNC(=O)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2.[H][H].[H][H]
InChIInChI=1S/C28H32N4O2.2H2/c1-3-7-20(4-2)17-30-26(34)31-28-13-10-27(11-14-28,12-15-28)25(33)16-23-21-8-5-6-9-22(21)24-18-29-19-32(23)24;;/h3-9,18-19,23H,1-2,10-17H2,(H2,30,31,34);2*1H/b20-7+;;
InChIKeyCMTBMQXXMGZJDJ-JJDNOXQCSA-N
XLogP5.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
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 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen?
The IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen (CID 145402300) is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen?
The canonical SMILES for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen is C=C/C=C(\C=C)CNC(=O)NC12CCC(C(=O)CC3c4ccccc4-c4cncn43)(CC1)CC2.[H][H].[H][H].
What is the InChIKey of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen?
The InChIKey is CMTBMQXXMGZJDJ-JJDNOXQCSA-N. The full InChI is InChI=1S/C28H32N4O2.2H2/c1-3-7-20(4-2)17-30-26(34)31-28-13-10-27(11-14-28,12-15-28)25(33)16-23-21-8-5-6-9-22(21)24-18-29-19-32(23)24;;/h3-9,18-19,23H,1-2,10-17H2,(H2,30,31,34);2*1H/b20-7+;;.
What are the key properties of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen?
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen has a molecular weight of 460.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea;molecular hydrogen is sourced from PubChem (CID 145402300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).