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

C31H37FN4O5 — CID 176700674

IUPACtert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2O
InChIInChI=1S/C31H37FN4O5/c1-31(2,3)41-30(38)34-12-13-39-14-15-40-26-17-22(32)6-7-23(26)29-24-8-9-25(37)27(24)28(35-36-29)20-4-5-21-18-33-11-10-19(21)16-20/h4-7,16-17,25,33,37H,8-15,18H2,1-3H3,(H,34,38)
InChIKeyQUGVWWFSISCMSA-UHFFFAOYSA-N
MW564.66 g/mol
LogP4.50
Rot. Bonds9

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

tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700674) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate
PubChem CID176700674
Molecular FormulaC31H37FN4O5
Molecular Weight564.66 g/mol
Exact Mass564.27
IUPAC Nametert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2O
InChIInChI=1S/C31H37FN4O5/c1-31(2,3)41-30(38)34-12-13-39-14-15-40-26-17-22(32)6-7-23(26)29-24-8-9-25(37)27(24)28(35-36-29)20-4-5-21-18-33-11-10-19(21)16-20/h4-7,16-17,25,33,37H,8-15,18H2,1-3H3,(H,34,38)
InChIKeyQUGVWWFSISCMSA-UHFFFAOYSA-N
XLogP4.50
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate (CID 176700674) is tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2c1CCC2O.
What is the InChIKey of tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate?
The InChIKey is QUGVWWFSISCMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-31(2,3)41-30(38)34-12-13-39-14-15-40-26-17-22(32)6-7-23(26)29-24-8-9-25(37)27(24)28(35-36-29)20-4-5-21-18-33-11-10-19(21)16-20/h4-7,16-17,25,33,37H,8-15,18H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 564.66 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-fluoro-2-[5-hydroxy-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).