4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride

C30H38Cl3N3O2 — CID 159401104

About 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride

4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride (PubChem CID 159401104) has the molecular formula C30H38Cl3N3O2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride.

Molecular Properties

• Compound Name: 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride
• PubChem CID: 159401104
• Molecular Formula: C30H38Cl3N3O2
• Molecular Weight: 579.01 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride
• SMILES: O=C1CCC(C2CC(c3ccccc3)CCN2C(=O)C2C[NH2+]C[C@]23CCCc2[nH+]c(Cl)ccc23)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C30H36ClN3O2.2ClH/c31-28-13-12-24-26(33-28)7-4-15-30(24)19-32-18-25(30)29(36)34-16-14-22(20-5-2-1-3-6-20)17-27(34)21-8-10-23(35)11-9-21;;/h1-3,5-6,12-13,21-22,25,27,32H,4,7-11,14-19H2;2*1H/t22?,25?,27?,30-;;/m0../s1
• InChIKey: IJGSFYORCZQYPD-BFJOEDKASA-N
• XLogP: -2.54
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride?

The IUPAC name of 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride (CID 159401104) is 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride.

What is the SMILES notation for 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride?

The canonical SMILES for 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride is O=C1CCC(C2CC(c3ccccc3)CCN2C(=O)C2C[NH2+]C[C@]23CCCc2[nH+]c(Cl)ccc23)CC1.[Cl-].[Cl-].

What is the InChIKey of 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride?

The InChIKey is IJGSFYORCZQYPD-BFJOEDKASA-N. The full InChI is InChI=1S/C30H36ClN3O2.2ClH/c31-28-13-12-24-26(33-28)7-4-15-30(24)19-32-18-25(30)29(36)34-16-14-22(20-5-2-1-3-6-20)17-27(34)21-8-10-23(35)11-9-21;;/h1-3,5-6,12-13,21-22,25,27,32H,4,7-11,14-19H2;2*1H/t22?,25?,27?,30-;;/m0../s1.

What are the key properties of 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride?

4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride has a molecular weight of 579.01 g/mol, XLogP of -2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride is sourced from PubChem (CID 159401104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).