N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide

C26H24FN3O2 — CID 155016531

About N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide

N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide (PubChem CID 155016531) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide
• PubChem CID: 155016531
• Molecular Formula: C26H24FN3O2
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.19
• IUPAC Name: N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide
• SMILES: C#Cc1ccc(NC(=O)CC2(O)CC3CC(c4ccnc5ccc(F)cc45)CC3C2)cn1
• InChI: InChI=1S/C26H24FN3O2/c1-2-20-4-5-21(15-29-20)30-25(31)14-26(32)12-17-9-16(10-18(17)13-26)22-7-8-28-24-6-3-19(27)11-23(22)24/h1,3-8,11,15-18,32H,9-10,12-14H2,(H,30,31)
• InChIKey: XCBYZCBCRVUEJD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide?

The IUPAC name of N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide (CID 155016531) is N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide.

What is the SMILES notation for N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide?

The canonical SMILES for N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide is C#Cc1ccc(NC(=O)CC2(O)CC3CC(c4ccnc5ccc(F)cc45)CC3C2)cn1.

What is the InChIKey of N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide?

The InChIKey is XCBYZCBCRVUEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-2-20-4-5-21(15-29-20)30-25(31)14-26(32)12-17-9-16(10-18(17)13-26)22-7-8-28-24-6-3-19(27)11-23(22)24/h1,3-8,11,15-18,32H,9-10,12-14H2,(H,30,31).

What are the key properties of N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide?

N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide is sourced from PubChem (CID 155016531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).