[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride

C30H39Cl3FN3O — CID 161146348

About [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride (PubChem CID 161146348) has the molecular formula C30H39Cl3FN3O and a molecular weight of 583.02 g/mol. Its IUPAC name is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride.

Molecular Properties

• Compound Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride
• PubChem CID: 161146348
• Molecular Formula: C30H39Cl3FN3O
• Molecular Weight: 583.02 g/mol
• Exact Mass: 581.21
• IUPAC Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride
• SMILES: O=C([C@@H]1C[NH2+]C[C@]12CCCc1[nH+]c(Cl)ccc12)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCCCC1.[Cl-].[Cl-]
• InChI: InChI=1S/C30H37ClFN3O.2ClH/c31-28-13-12-23-26(34-28)11-6-15-30(23)19-33-18-24(30)29(36)35-16-14-21(22-9-4-5-10-25(22)32)17-27(35)20-7-2-1-3-8-20;;/h4-5,9-10,12-13,20-21,24,27,33H,1-3,6-8,11,14-19H2;2*1H/t21-,24+,27+,30+;;/m1../s1
• InChIKey: NAYQBQZRXABTNY-KVQFEJDNSA-N
• XLogP: -1.58
• TPSA: 51.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride?

The IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride (CID 161146348) is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride.

What is the SMILES notation for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride?

The canonical SMILES for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride is O=C([C@@H]1C[NH2+]C[C@]12CCCc1[nH+]c(Cl)ccc12)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCCCC1.[Cl-].[Cl-].

What is the InChIKey of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride?

The InChIKey is NAYQBQZRXABTNY-KVQFEJDNSA-N. The full InChI is InChI=1S/C30H37ClFN3O.2ClH/c31-28-13-12-23-26(34-28)11-6-15-30(23)19-33-18-24(30)29(36)35-16-14-21(22-9-4-5-10-25(22)32)17-27(35)20-7-2-1-3-8-20;;/h4-5,9-10,12-13,20-21,24,27,33H,1-3,6-8,11,14-19H2;2*1H/t21-,24+,27+,30+;;/m1../s1.

What are the key properties of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride?

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride has a molecular weight of 583.02 g/mol, XLogP of -1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride is sourced from PubChem (CID 161146348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).