(E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide

C28H28N4O — CID 166787378

About (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide

(E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide (PubChem CID 166787378) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide
• PubChem CID: 166787378
• Molecular Formula: C28H28N4O
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.23
• IUPAC Name: (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide
• SMILES: C/C=C(\C=c1\cccc\c1=C(\C)CC)C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1
• InChI: InChI=1S/C28H28N4O/c1-5-19(3)26-10-8-7-9-22(26)13-20(6-2)28(33)31-27-15-24-14-21(11-12-23(24)16-29-27)25-17-30-32(4)18-25/h6-18H,5H2,1-4H3,(H,29,31,33)/b20-6+,22-13-,26-19+
• InChIKey: HBZSSBXDKHHCRF-RKJMOLTRSA-N
• XLogP: 4.58
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide?

The IUPAC name of (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide (CID 166787378) is (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide.

What is the SMILES notation for (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide?

The canonical SMILES for (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide is C/C=C(\C=c1\cccc\c1=C(\C)CC)C(=O)Nc1cc2cc(-c3cnn(C)c3)ccc2cn1.

What is the InChIKey of (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide?

The InChIKey is HBZSSBXDKHHCRF-RKJMOLTRSA-N. The full InChI is InChI=1S/C28H28N4O/c1-5-19(3)26-10-8-7-9-22(26)13-20(6-2)28(33)31-27-15-24-14-21(11-12-23(24)16-29-27)25-17-30-32(4)18-25/h6-18H,5H2,1-4H3,(H,29,31,33)/b20-6+,22-13-,26-19+.

What are the key properties of (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide?

(E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide has a molecular weight of 436.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide is sourced from PubChem (CID 166787378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).