3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C29H36N4O4 — CID 172700124

About 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 172700124) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• PubChem CID: 172700124
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• SMILES: O=C(O)N1CCc2[nH]nc(C(NCCOCc3ccccc3)C3(CCOCc4ccccc4)CC3)c2C1
• InChI: InChI=1S/C29H36N4O4/c34-28(35)33-16-11-25-24(19-33)26(32-31-25)27(30-15-18-37-21-23-9-5-2-6-10-23)29(12-13-29)14-17-36-20-22-7-3-1-4-8-22/h1-10,27,30H,11-21H2,(H,31,32)(H,34,35)
• InChIKey: CVRZWWSGLCZATR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 99.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The IUPAC name of 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 172700124) is 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is O=C(O)N1CCc2[nH]nc(C(NCCOCc3ccccc3)C3(CCOCc4ccccc4)CC3)c2C1.

What is the InChIKey of 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The InChIKey is CVRZWWSGLCZATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c34-28(35)33-16-11-25-24(19-33)26(32-31-25)27(30-15-18-37-21-23-9-5-2-6-10-23)29(12-13-29)14-17-36-20-22-7-3-1-4-8-22/h1-10,27,30H,11-21H2,(H,31,32)(H,34,35).

What are the key properties of 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 504.63 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-phenylmethoxyethylamino)-[1-(2-phenylmethoxyethyl)cyclopropyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 172700124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).