N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide

C28H35N3O3 — CID 69212530

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide (PubChem CID 69212530) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide.

Molecular Properties

• Compound Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
• PubChem CID: 69212530
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
• SMILES: CCN1CCCC1CNC(=O)c1ccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)cc1
• InChI: InChI=1S/C28H35N3O3/c1-5-31-14-6-7-22(31)18-29-27(33)20-10-8-19(9-11-20)26(32)16-25-24-15-23(34-4)13-12-21(24)17-28(2,3)30-25/h8-13,15-16,22,30H,5-7,14,17-18H2,1-4H3,(H,29,33)/b25-16-
• InChIKey: FFMILAHFTJTGLK-XYGWBWBKSA-N
• XLogP: 4.06
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide?

The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide (CID 69212530) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide.

What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide?

The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide is CCN1CCCC1CNC(=O)c1ccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)cc1.

What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide?

The InChIKey is FFMILAHFTJTGLK-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-5-31-14-6-7-22(31)18-29-27(33)20-10-8-19(9-11-20)26(32)16-25-24-15-23(34-4)13-12-21(24)17-28(2,3)30-25/h8-13,15-16,22,30H,5-7,14,17-18H2,1-4H3,(H,29,33)/b25-16-.

What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide?

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide is sourced from PubChem (CID 69212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).