2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide

C29H30FN3O — CID 155087691

About 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide

2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide (PubChem CID 155087691) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide
• PubChem CID: 155087691
• Molecular Formula: C29H30FN3O
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.24
• IUPAC Name: 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide
• SMILES: CC#Cc1ccc(NC(=O)C(C)(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1
• InChI: InChI=1S/C29H30FN3O/c1-4-5-18-6-9-27(32-17-18)33-28(34)29(2,3)22-14-19-12-21(13-20(19)15-22)24-10-11-31-26-8-7-23(30)16-25(24)26/h6-11,16-17,19-22H,12-15H2,1-3H3,(H,32,33,34)/t19-,20+,21?,22?
• InChIKey: OVTLFONGCLOCJL-FDRBHKFBSA-N
• XLogP: 6.32
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide?

The IUPAC name of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide (CID 155087691) is 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide.

What is the SMILES notation for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide?

The canonical SMILES for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide is CC#Cc1ccc(NC(=O)C(C)(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1.

What is the InChIKey of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide?

The InChIKey is OVTLFONGCLOCJL-FDRBHKFBSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-4-5-18-6-9-27(32-17-18)33-28(34)29(2,3)22-14-19-12-21(13-20(19)15-22)24-10-11-31-26-8-7-23(30)16-25(24)26/h6-11,16-17,19-22H,12-15H2,1-3H3,(H,32,33,34)/t19-,20+,21?,22?.

What are the key properties of 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide?

2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide has a molecular weight of 455.58 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide is sourced from PubChem (CID 155087691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).