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

C34H42ClN3O+2 — CID 58549533

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

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone (PubChem CID 58549533) has the molecular formula C34H42ClN3O+2 and a molecular weight of 544.18 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]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone
• PubChem CID: 58549533
• Molecular Formula: C34H42ClN3O+2
• Molecular Weight: 544.18 g/mol
• Exact Mass: 543.30
• IUPAC Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone
• SMILES: O=C([C@@H]1C[NH2+]C[C@]12CCCc1[nH+]c(Cl)ccc12)N1CCC(c2cccc3ccccc23)CC1C1CCCCC1
• InChI: InChI=1S/C34H40ClN3O/c35-32-16-15-28-30(37-32)14-7-18-34(28)22-36-21-29(34)33(39)38-19-17-25(20-31(38)24-9-2-1-3-10-24)27-13-6-11-23-8-4-5-12-26(23)27/h4-6,8,11-13,15-16,24-25,29,31,36H,1-3,7,9-10,14,17-22H2/p+2/t25?,29-,31?,34-/m0/s1
• InChIKey: HEXJDQWDVNGOIL-ZLPCKSGPSA-P
• XLogP: 5.43
• TPSA: 51.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.18
LogP ≤ 5	5.43
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]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone (CID 58549533) is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone.

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]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone is O=C([C@@H]1C[NH2+]C[C@]12CCCc1[nH+]c(Cl)ccc12)N1CCC(c2cccc3ccccc23)CC1C1CCCCC1.

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

The InChIKey is HEXJDQWDVNGOIL-ZLPCKSGPSA-P. The full InChI is InChI=1S/C34H40ClN3O/c35-32-16-15-28-30(37-32)14-7-18-34(28)22-36-21-29(34)33(39)38-19-17-25(20-31(38)24-9-2-1-3-10-24)27-13-6-11-23-8-4-5-12-26(23)27/h4-6,8,11-13,15-16,24-25,29,31,36H,1-3,7,9-10,14,17-22H2/p+2/t25?,29-,31?,34-/m0/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]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone?

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone has a molecular weight of 544.18 g/mol, XLogP of 5.43, 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]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58549533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).