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

C35H37N5O2 — CID 18782858

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

3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 18782858) has the molecular formula C35H37N5O2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
• PubChem CID: 18782858
• Molecular Formula: C35H37N5O2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.29
• IUPAC Name: 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile
• SMILES: CC1C(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)N/C2=C\C(=O)c2cccc(C#N)c2)CC2CC1C2(C)C
• InChI: InChI=1S/C35H37N5O2/c1-23-28(16-29-17-30(23)34(29,2)3)22-40-32(18-31(41)27-6-4-5-26(15-27)21-36)39-35(33(40)42,19-24-7-11-37-12-8-24)20-25-9-13-38-14-10-25/h4-15,18,23,28-30,39H,16-17,19-20,22H2,1-3H3/b32-18+
• InChIKey: QBVFUHQMKXCQIA-KCSSXMTESA-N
• XLogP: 5.35
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?

The IUPAC name of 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile (CID 18782858) is 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile.

What is the SMILES notation for 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?

The canonical SMILES for 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile is CC1C(CN2C(=O)C(Cc3ccncc3)(Cc3ccncc3)N/C2=C\C(=O)c2cccc(C#N)c2)CC2CC1C2(C)C.

What is the InChIKey of 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?

The InChIKey is QBVFUHQMKXCQIA-KCSSXMTESA-N. The full InChI is InChI=1S/C35H37N5O2/c1-23-28(16-29-17-30(23)34(29,2)3)22-40-32(18-31(41)27-6-4-5-26(15-27)21-36)39-35(33(40)42,19-24-7-11-37-12-8-24)20-25-9-13-38-14-10-25/h4-15,18,23,28-30,39H,16-17,19-20,22H2,1-3H3/b32-18+.

What are the key properties of 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile?

3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 559.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[5-oxo-4,4-bis(pyridin-4-ylmethyl)-1-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 18782858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).