(1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide

C31H40N2O6 — CID 57390807

About (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide

(1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide (PubChem CID 57390807) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide
• PubChem CID: 57390807
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)Cc2ccccc23)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C31H40N2O6/c1-36-13-5-6-22-16-23(18-26(17-22)38-15-14-37-2)21-33(25-9-10-25)30(35)28-20-32-12-11-31(28)27-8-4-3-7-24(27)19-29(34)39-31/h3-4,7-8,16-18,25,28,32H,5-6,9-15,19-21H2,1-2H3/t28-,31+/m1/s1
• InChIKey: BEPZQODHCZLPEN-MVSFAKPFSA-N
• XLogP: 3.39
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide?

The IUPAC name of (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide (CID 57390807) is (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide.

What is the SMILES notation for (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide?

The canonical SMILES for (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)Cc2ccccc23)C2CC2)cc(OCCOC)c1.

What is the InChIKey of (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide?

The InChIKey is BEPZQODHCZLPEN-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-36-13-5-6-22-16-23(18-26(17-22)38-15-14-37-2)21-33(25-9-10-25)30(35)28-20-32-12-11-31(28)27-8-4-3-7-24(27)19-29(34)39-31/h3-4,7-8,16-18,25,28,32H,5-6,9-15,19-21H2,1-2H3/t28-,31+/m1/s1.

What are the key properties of (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide?

(1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-3-oxospiro[4H-isochromene-1,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57390807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).