4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C34H35N5O2 — CID 18782854

IUPAC4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC1(C)C2CCC(CN3C(=O)C(Cc4ccncc4)(Cc4ccncc4)N/C3=C\C(=O)c3ccc(C#N)cc3)C1C2
InChIInChI=1S/C34H35N5O2/c1-33(2)28-8-7-27(29(33)17-28)22-39-31(18-30(40)26-5-3-25(21-35)4-6-26)38-34(32(39)41,19-23-9-13-36-14-10-23)20-24-11-15-37-16-12-24/h3-6,9-16,18,27-29,38H,7-8,17,19-20,22H2,1-2H3/b31-18+
InChIKeyKRDDHYCLERJDLK-FDAWAROLSA-N
MW545.69 g/mol
LogP5.10
Rot. Bonds8

About 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 18782854) has the molecular formula C34H35N5O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID18782854
Molecular FormulaC34H35N5O2
Molecular Weight545.69 g/mol
Exact Mass545.28
IUPAC Name4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC1(C)C2CCC(CN3C(=O)C(Cc4ccncc4)(Cc4ccncc4)N/C3=C\C(=O)c3ccc(C#N)cc3)C1C2
InChIInChI=1S/C34H35N5O2/c1-33(2)28-8-7-27(29(33)17-28)22-39-31(18-30(40)26-5-3-25(21-35)4-6-26)38-34(32(39)41,19-23-9-13-36-14-10-23)20-24-11-15-37-16-12-24/h3-6,9-16,18,27-29,38H,7-8,17,19-20,22H2,1-2H3/b31-18+
InChIKeyKRDDHYCLERJDLK-FDAWAROLSA-N
XLogP5.10
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 18782854) is 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is CC1(C)C2CCC(CN3C(=O)C(Cc4ccncc4)(Cc4ccncc4)N/C3=C\C(=O)c3ccc(C#N)cc3)C1C2.
What is the InChIKey of 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is KRDDHYCLERJDLK-FDAWAROLSA-N. The full InChI is InChI=1S/C34H35N5O2/c1-33(2)28-8-7-27(29(33)17-28)22-39-31(18-30(40)26-5-3-25(21-35)4-6-26)38-34(32(39)41,19-23-9-13-36-14-10-23)20-24-11-15-37-16-12-24/h3-6,9-16,18,27-29,38H,7-8,17,19-20,22H2,1-2H3/b31-18+.
What are the key properties of 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 545.69 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 18782854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).