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

C31H42N2O5 — CID 57401306

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

(1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide (PubChem CID 57401306) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide
• PubChem CID: 57401306
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCCc2ccccc23)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C31H42N2O5/c1-35-14-5-6-23-18-24(20-27(19-23)37-17-16-36-2)22-33(26-9-10-26)30(34)29-21-32-13-12-31(29)28-8-4-3-7-25(28)11-15-38-31/h3-4,7-8,18-20,26,29,32H,5-6,9-17,21-22H2,1-2H3/t29-,31+/m1/s1
• InChIKey: ULNHETKFDOYNPV-VEEOACQBSA-N
• XLogP: 3.86
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.86
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 (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide?

The IUPAC name of (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide (CID 57401306) is (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-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]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide?

The canonical SMILES for (1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCCc2ccccc23)C2CC2)cc(OCCOC)c1.

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

The InChIKey is ULNHETKFDOYNPV-VEEOACQBSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-35-14-5-6-23-18-24(20-27(19-23)37-17-16-36-2)22-33(26-9-10-26)30(34)29-21-32-13-12-31(29)28-8-4-3-7-25(28)11-15-38-31/h3-4,7-8,18-20,26,29,32H,5-6,9-17,21-22H2,1-2H3/t29-,31+/m1/s1.

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

(1R,3'S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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]spiro[3,4-dihydroisochromene-1,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57401306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).