tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate

C30H39N5O6 — CID 50898240

About tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 50898240) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 50898240
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccccn2)cc1
• InChI: InChI=1S/C30H39N5O6/c1-30(2,3)41-29(37)32-15-16-38-17-18-39-19-20-40-23-12-10-22(11-13-23)35-27-9-6-8-25(24(27)21-33-35)34-28(36)26-7-4-5-14-31-26/h4-5,7,10-14,21,25H,6,8-9,15-20H2,1-3H3,(H,32,37)(H,34,36)
• InChIKey: SAZQKPNFORURTI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate (CID 50898240) is tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccccn2)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is SAZQKPNFORURTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-30(2,3)41-29(37)32-15-16-38-17-18-39-19-20-40-23-12-10-22(11-13-23)35-27-9-6-8-25(24(27)21-33-35)34-28(36)26-7-4-5-14-31-26/h4-5,7,10-14,21,25H,6,8-9,15-20H2,1-3H3,(H,32,37)(H,34,36).

What are the key properties of tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 4.01, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[4-[4-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]phenoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 50898240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).