N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide

C29H32N2O5 — CID 42211312

About N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide

N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide (PubChem CID 42211312) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
• PubChem CID: 42211312
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3c(O)cccc3OC)CC2)[C@H]1O
• InChI: InChI=1S/C29H32N2O5/c1-35-24-12-6-4-9-20(24)28(34)30-26-19-8-3-5-10-22(19)29(27(26)33)14-16-31(17-15-29)18-21-23(32)11-7-13-25(21)36-2/h3-13,26-27,32-33H,14-18H2,1-2H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: NAEKKNBYVIPNSH-SXOMAYOGSA-N
• XLogP: 3.79
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?

The IUPAC name of N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide (CID 42211312) is N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?

The canonical SMILES for N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3c(O)cccc3OC)CC2)[C@H]1O.

What is the InChIKey of N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?

The InChIKey is NAEKKNBYVIPNSH-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-35-24-12-6-4-9-20(24)28(34)30-26-19-8-3-5-10-22(19)29(27(26)33)14-16-31(17-15-29)18-21-23(32)11-7-13-25(21)36-2/h3-13,26-27,32-33H,14-18H2,1-2H3,(H,30,34)/t26-,27+/m1/s1.

What are the key properties of N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide?

N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide has a molecular weight of 488.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-hydroxy-1'-[(2-hydroxy-6-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 42211312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).