2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide

C30H30FN3O4 — CID 45271892

About 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide

2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide (PubChem CID 45271892) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 45271892
• Molecular Formula: C30H30FN3O4
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
• SMILES: O=C(C=C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
• InChI: InChI=1S/C30H30FN3O4/c31-25-5-3-22-13-21(1-2-23(22)15-25)17-33-10-9-26(18-33)32-29(35)14-20-7-11-34(12-8-20)30(36)24-4-6-27-28(16-24)38-19-37-27/h1-6,13-16,26H,7-12,17-19H2,(H,32,35)/t26-/m1/s1
• InChIKey: CEGOGJRTCSTEOH-AREMUKBSSA-N
• XLogP: 4.26
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide (CID 45271892) is 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide is O=C(C=C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.

What is the InChIKey of 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?

The InChIKey is CEGOGJRTCSTEOH-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30FN3O4/c31-25-5-3-22-13-21(1-2-23(22)15-25)17-33-10-9-26(18-33)32-29(35)14-20-7-11-34(12-8-20)30(36)24-4-6-27-28(16-24)38-19-37-27/h1-6,13-16,26H,7-12,17-19H2,(H,32,35)/t26-/m1/s1.

What are the key properties of 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?

2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 515.59 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 45271892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).