N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide

C109H108ClF4N11O4 — CID 157143023

About N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide

N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide (PubChem CID 157143023) has the molecular formula C109H108ClF4N11O4 and a molecular weight of 1747.58 g/mol. Its IUPAC name is N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide
• PubChem CID: 157143023
• Molecular Formula: C109H108ClF4N11O4
• Molecular Weight: 1747.58 g/mol
• Exact Mass: 1745.82
• IUPAC Name: N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide
• SMILES: C#Cc1ccc(C(=O)NC(C)(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cc1.C#Cc1ccc(C(=O)NC(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1.CC(C)(NC(=O)c1ccc(Cl)cc1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.CC(NC(=O)c1ccc(C#N)cn1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1
• InChI: InChI=1S/C29H29FN2O.C27H28ClFN2O.C27H26FN3O.C26H25FN4O/c1-4-18-5-7-19(8-6-18)28(33)32-29(2,3)23-15-20-13-22(14-21(20)16-23)25-11-12-31-27-10-9-24(30)17-26(25)27;1-27(2,31-26(32)16-3-5-21(28)6-4-16)20-13-17-11-19(12-18(17)14-20)23-9-10-30-25-8-7-22(29)15-24(23)25;1-3-17-4-6-26(30-15-17)27(32)31-16(2)18-10-19-12-21(13-20(19)11-18)23-8-9-29-25-7-5-22(28)14-24(23)25;1-15(31-26(32)25-4-2-16(13-28)14-30-25)17-8-18-10-20(11-19(18)9-17)22-6-7-29-24-5-3-21(27)12-23(22)24/h1,5-12,17,20-23H,13-16H2,2-3H3,(H,32,33);3-10,15,17-20H,11-14H2,1-2H3,(H,31,32);1,4-9,14-16,18-21H,10-13H2,2H3,(H,31,32);2-7,12,14-15,17-20H,8-11H2,1H3,(H,31,32)/t20-,21+,22?,23?;17-,18+,19?,20?;16?,18?,19-,20+,21?;15?,17?,18-,19+,20?
• InChIKey: AKJXXQJAVPOWII-OWLRCPSLSA-N
• XLogP: 22.91
• TPSA: 217.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.58
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide?

The IUPAC name of N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide (CID 157143023) is N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide.

What is the SMILES notation for N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide?

The canonical SMILES for N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide is C#Cc1ccc(C(=O)NC(C)(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cc1.C#Cc1ccc(C(=O)NC(C)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)nc1.CC(C)(NC(=O)c1ccc(Cl)cc1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.CC(NC(=O)c1ccc(C#N)cn1)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.

What is the InChIKey of N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide?

The InChIKey is AKJXXQJAVPOWII-OWLRCPSLSA-N. The full InChI is InChI=1S/C29H29FN2O.C27H28ClFN2O.C27H26FN3O.C26H25FN4O/c1-4-18-5-7-19(8-6-18)28(33)32-29(2,3)23-15-20-13-22(14-21(20)16-23)25-11-12-31-27-10-9-24(30)17-26(25)27;1-27(2,31-26(32)16-3-5-21(28)6-4-16)20-13-17-11-19(12-18(17)14-20)23-9-10-30-25-8-7-22(29)15-24(23)25;1-3-17-4-6-26(30-15-17)27(32)31-16(2)18-10-19-12-21(13-20(19)11-18)23-8-9-29-25-7-5-22(28)14-24(23)25;1-15(31-26(32)25-4-2-16(13-28)14-30-25)17-8-18-10-20(11-19(18)9-17)22-6-7-29-24-5-3-21(27)12-23(22)24/h1,5-12,17,20-23H,13-16H2,2-3H3,(H,32,33);3-10,15,17-20H,11-14H2,1-2H3,(H,31,32);1,4-9,14-16,18-21H,10-13H2,2H3,(H,31,32);2-7,12,14-15,17-20H,8-11H2,1H3,(H,31,32)/t20-,21+,22?,23?;17-,18+,19?,20?;16?,18?,19-,20+,21?;15?,17?,18-,19+,20?.

What are the key properties of N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide?

N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide has a molecular weight of 1747.58 g/mol, XLogP of 22.91, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-cyanopyridine-2-carboxamide;N-[1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethyl]-5-ethynylpyridine-2-carboxamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-chlorobenzamide;N-[2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propan-2-yl]-4-ethynylbenzamide is sourced from PubChem (CID 157143023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).