tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate

C31H37FN4O4 — CID 176700851

About tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700851) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176700851
• Molecular Formula: C31H37FN4O4
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.28
• IUPAC Name: tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2
• InChI: InChI=1S/C31H37FN4O4/c1-31(2,3)40-30(37)34-13-14-38-15-16-39-27-18-23(32)9-10-26(27)29-25-6-4-5-24(25)28(35-36-29)21-7-8-22-19-33-12-11-20(22)17-21/h7-10,17-18,33H,4-6,11-16,19H2,1-3H3,(H,34,37)
• InChIKey: UZBGAHZKOSDPMP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
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 tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate (CID 176700851) is tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2.

What is the InChIKey of tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is UZBGAHZKOSDPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-31(2,3)40-30(37)34-13-14-38-15-16-39-27-18-23(32)9-10-26(27)29-25-6-4-5-24(25)28(35-36-29)21-7-8-22-19-33-12-11-20(22)17-21/h7-10,17-18,33H,4-6,11-16,19H2,1-3H3,(H,34,37).

What are the key properties of tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[5-fluoro-2-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).