2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide

C27H32N2O3 — CID 69212486

About 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide

2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide (PubChem CID 69212486) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
• PubChem CID: 69212486
• Molecular Formula: C27H32N2O3
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.24
• IUPAC Name: 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
• SMILES: COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)CC3CCCC3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C27H32N2O3/c1-27(2)17-20-10-13-22(32-3)15-23(20)24(29-27)16-25(30)19-8-11-21(12-9-19)28-26(31)14-18-6-4-5-7-18/h8-13,15-16,18,29H,4-7,14,17H2,1-3H3,(H,28,31)/b24-16-
• InChIKey: QKNGBHMBOBRMKD-JLPGSUDCSA-N
• XLogP: 5.36
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide?

The IUPAC name of 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide (CID 69212486) is 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide.

What is the SMILES notation for 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide?

The canonical SMILES for 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)CC3CCCC3)cc1)NC(C)(C)C2.

What is the InChIKey of 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide?

The InChIKey is QKNGBHMBOBRMKD-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-27(2)17-20-10-13-22(32-3)15-23(20)24(29-27)16-25(30)19-8-11-21(12-9-19)28-26(31)14-18-6-4-5-7-18/h8-13,15-16,18,29H,4-7,14,17H2,1-3H3,(H,28,31)/b24-16-.

What are the key properties of 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide?

2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide has a molecular weight of 432.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide is sourced from PubChem (CID 69212486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).