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

C30H40N2O5 — CID 57392623

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

(3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57392623) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 57392623
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C30H40N2O5/c1-34-13-5-6-22-16-23(18-26(17-22)36-15-14-35-2)20-32(25-9-10-25)29(33)28-19-31-12-11-30(28)27-8-4-3-7-24(27)21-37-30/h3-4,7-8,16-18,25,28,31H,5-6,9-15,19-21H2,1-2H3/t28-,30+/m1/s1
• InChIKey: YEQCXSBSFLRJJT-DGPALRBDSA-N
• XLogP: 3.82
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57392623) is (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

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

The canonical SMILES for (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1.

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

The InChIKey is YEQCXSBSFLRJJT-DGPALRBDSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-34-13-5-6-22-16-23(18-26(17-22)36-15-14-35-2)20-32(25-9-10-25)29(33)28-19-31-12-11-30(28)27-8-4-3-7-24(27)21-37-30/h3-4,7-8,16-18,25,28,31H,5-6,9-15,19-21H2,1-2H3/t28-,30+/m1/s1.

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

(3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57392623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).