N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide

C32H41ClN4O2 — CID 58549530

About N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide

N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide (PubChem CID 58549530) has the molecular formula C32H41ClN4O2 and a molecular weight of 549.16 g/mol. Its IUPAC name is N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide
• PubChem CID: 58549530
• Molecular Formula: C32H41ClN4O2
• Molecular Weight: 549.16 g/mol
• Exact Mass: 548.29
• IUPAC Name: N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide
• SMILES: CC(=O)NC1CC[C@]2(CNCC2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)c2ccc(Cl)nc21
• InChI: InChI=1S/C32H41ClN4O2/c1-21(38)35-27-14-16-32(25-12-13-29(33)36-30(25)27)20-34-19-26(32)31(39)37-17-15-24(22-8-4-2-5-9-22)18-28(37)23-10-6-3-7-11-23/h2,4-5,8-9,12-13,23-24,26-28,34H,3,6-7,10-11,14-20H2,1H3,(H,35,38)/t24-,26?,27?,28+,32+/m1/s1
• InChIKey: AJSGOBYNRXBWSR-VYZOROEBSA-N
• XLogP: 5.52
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide?

The IUPAC name of N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide (CID 58549530) is N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide.

What is the SMILES notation for N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide?

The canonical SMILES for N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide is CC(=O)NC1CC[C@]2(CNCC2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)c2ccc(Cl)nc21.

What is the InChIKey of N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide?

The InChIKey is AJSGOBYNRXBWSR-VYZOROEBSA-N. The full InChI is InChI=1S/C32H41ClN4O2/c1-21(38)35-27-14-16-32(25-12-13-29(33)36-30(25)27)20-34-19-26(32)31(39)37-17-15-24(22-8-4-2-5-9-22)18-28(37)23-10-6-3-7-11-23/h2,4-5,8-9,12-13,23-24,26-28,34H,3,6-7,10-11,14-20H2,1H3,(H,35,38)/t24-,26?,27?,28+,32+/m1/s1.

What are the key properties of N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide?

N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide has a molecular weight of 549.16 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide is sourced from PubChem (CID 58549530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).