4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile

C33H39N7O2 — CID 15462173

IUPAC4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC1C(CN2C(=O)C(Cc3cncn3C)(Cc3cncn3C)N/C2=C\C(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C
InChIInChI=1S/C33H39N7O2/c1-21-24(10-25-11-28(21)32(25,2)3)18-40-30(12-29(41)23-8-6-22(15-34)7-9-23)37-33(31(40)42,13-26-16-35-19-38(26)4)14-27-17-36-20-39(27)5/h6-9,12,16-17,19-21,24-25,28,37H,10-11,13-14,18H2,1-5H3/b30-12+
InChIKeyJGFMRHBGBKDUKB-PNQUVVCRSA-N
MW565.72 g/mol
LogP4.02
Rot. Bonds8

About 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 15462173) has the molecular formula C33H39N7O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID15462173
Molecular FormulaC33H39N7O2
Molecular Weight565.72 g/mol
Exact Mass565.32
IUPAC Name4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC1C(CN2C(=O)C(Cc3cncn3C)(Cc3cncn3C)N/C2=C\C(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C
InChIInChI=1S/C33H39N7O2/c1-21-24(10-25-11-28(21)32(25,2)3)18-40-30(12-29(41)23-8-6-22(15-34)7-9-23)37-33(31(40)42,13-26-16-35-19-38(26)4)14-27-17-36-20-39(27)5/h6-9,12,16-17,19-21,24-25,28,37H,10-11,13-14,18H2,1-5H3/b30-12+
InChIKeyJGFMRHBGBKDUKB-PNQUVVCRSA-N
XLogP4.02
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile (CID 15462173) is 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile is CC1C(CN2C(=O)C(Cc3cncn3C)(Cc3cncn3C)N/C2=C\C(=O)c2ccc(C#N)cc2)CC2CC1C2(C)C.
What is the InChIKey of 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is JGFMRHBGBKDUKB-PNQUVVCRSA-N. The full InChI is InChI=1S/C33H39N7O2/c1-21-24(10-25-11-28(21)32(25,2)3)18-40-30(12-29(41)23-8-6-22(15-34)7-9-23)37-33(31(40)42,13-26-16-35-19-38(26)4)14-27-17-36-20-39(27)5/h6-9,12,16-17,19-21,24-25,28,37H,10-11,13-14,18H2,1-5H3/b30-12+.
What are the key properties of 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 565.72 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[4,4-bis[(3-methylimidazol-4-yl)methyl]-5-oxo-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 15462173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).