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

C32H41ClN4O3 — CID 58549153

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

methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate (PubChem CID 58549153) has the molecular formula C32H41ClN4O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
• PubChem CID: 58549153
• Molecular Formula: C32H41ClN4O3
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.29
• IUPAC Name: methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
• SMILES: COC(=O)NC1CC[C@]2(CNCC2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)c2ccc(Cl)nc21
• InChI: InChI=1S/C32H41ClN4O3/c1-40-31(39)35-26-14-16-32(24-12-13-28(33)36-29(24)26)20-34-19-25(32)30(38)37-17-15-23(21-8-4-2-5-9-21)18-27(37)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25-27,34H,3,6-7,10-11,14-20H2,1H3,(H,35,39)/t23-,25?,26?,27+,32+/m1/s1
• InChIKey: PUZAXZWDEFOOPX-AUCSMAPVSA-N
• XLogP: 5.74
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate (CID 58549153) is methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate.

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

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

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

The InChIKey is PUZAXZWDEFOOPX-AUCSMAPVSA-N. The full InChI is InChI=1S/C32H41ClN4O3/c1-40-31(39)35-26-14-16-32(24-12-13-28(33)36-29(24)26)20-34-19-25(32)30(38)37-17-15-23(21-8-4-2-5-9-21)18-27(37)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25-27,34H,3,6-7,10-11,14-20H2,1H3,(H,35,39)/t23-,25?,26?,27+,32+/m1/s1.

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

methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate has a molecular weight of 565.16 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate is sourced from PubChem (CID 58549153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).