[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone

C27H30ClN5O — CID 58549592

About [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone (PubChem CID 58549592) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 58549592
• Molecular Formula: C27H30ClN5O
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.21
• IUPAC Name: [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone
• SMILES: O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)CC1c1ncc[nH]1
• InChI: InChI=1S/C27H30ClN5O/c28-24-9-8-20-22(32-24)7-4-11-27(20)17-29-16-21(27)26(34)33-14-10-19(18-5-2-1-3-6-18)15-23(33)25-30-12-13-31-25/h1-3,5-6,8-9,12-13,19,21,23,29H,4,7,10-11,14-17H2,(H,30,31)/t19-,21+,23?,27+/m1/s1
• InChIKey: MENRDUNANRHOQH-MCAIRPDHSA-N
• XLogP: 4.40
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	4.40
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 [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone (CID 58549592) is [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)CC1c1ncc[nH]1.

What is the InChIKey of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone?

The InChIKey is MENRDUNANRHOQH-MCAIRPDHSA-N. The full InChI is InChI=1S/C27H30ClN5O/c28-24-9-8-20-22(32-24)7-4-11-27(20)17-29-16-21(27)26(34)33-14-10-19(18-5-2-1-3-6-18)15-23(33)25-30-12-13-31-25/h1-3,5-6,8-9,12-13,19,21,23,29H,4,7,10-11,14-17H2,(H,30,31)/t19-,21+,23?,27+/m1/s1.

What are the key properties of [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone?

[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone has a molecular weight of 476.02 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).