[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride

C31H38ClN2O4- — CID 46892194

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride (PubChem CID 46892194) has the molecular formula C31H38ClN2O4- and a molecular weight of 538.11 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride
• PubChem CID: 46892194
• Molecular Formula: C31H38ClN2O4-
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.25
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride
• SMILES: O=C(C1CNC[C@]12COCc1c2ccc2c1OCO2)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-]
• InChI: InChI=1S/C31H38N2O4.ClH/c34-30(26-16-32-18-31(26)19-35-17-24-25(31)11-12-28-29(24)37-20-36-28)33-14-13-23(21-7-3-1-4-8-21)15-27(33)22-9-5-2-6-10-22;/h1,3-4,7-8,11-12,22-23,26-27,32H,2,5-6,9-10,13-20H2;1H/p-1/t23-,26?,27+,31-;/m1./s1
• InChIKey: NATKTQSXPXCXBQ-QZZAYYGVSA-M
• XLogP: 1.76
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride?

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride (CID 46892194) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride.

What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride?

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride is O=C(C1CNC[C@]12COCc1c2ccc2c1OCO2)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-].

What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride?

The InChIKey is NATKTQSXPXCXBQ-QZZAYYGVSA-M. The full InChI is InChI=1S/C31H38N2O4.ClH/c34-30(26-16-32-18-31(26)19-35-17-24-25(31)11-12-28-29(24)37-20-36-28)33-14-13-23(21-7-3-1-4-8-21)15-27(33)22-9-5-2-6-10-22;/h1,3-4,7-8,11-12,22-23,26-27,32H,2,5-6,9-10,13-20H2;1H/p-1/t23-,26?,27+,31-;/m1./s1.

What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride?

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride has a molecular weight of 538.11 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride is sourced from PubChem (CID 46892194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).