6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol

C24H26FN5O — CID 170630112

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol
SMILESCC1(C)C[C@H](n2ccc3cc(-c4cc5ccncc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H26FN5O/c1-23(2)12-19(21(25)24(3,4)29-23)30-8-6-15-10-18(27-28-22(15)30)17-9-14-5-7-26-13-16(14)11-20(17)31/h5-11,13,19,21,29,31H,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyRMOPNRMVKYMWCT-FPOVZHCZSA-N
MW419.50 g/mol
LogP4.78
Rot. Bonds2

About 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol

6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol (PubChem CID 170630112) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol
PubChem CID170630112
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol
SMILESCC1(C)C[C@H](n2ccc3cc(-c4cc5ccncc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H26FN5O/c1-23(2)12-19(21(25)24(3,4)29-23)30-8-6-15-10-18(27-28-22(15)30)17-9-14-5-7-26-13-16(14)11-20(17)31/h5-11,13,19,21,29,31H,12H2,1-4H3/t19-,21-/m0/s1
InChIKeyRMOPNRMVKYMWCT-FPOVZHCZSA-N
XLogP4.78
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol (CID 170630112) is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol is CC1(C)C[C@H](n2ccc3cc(-c4cc5ccncc5cc4O)nnc32)[C@H](F)C(C)(C)N1.
What is the InChIKey of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol?
The InChIKey is RMOPNRMVKYMWCT-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-23(2)12-19(21(25)24(3,4)29-23)30-8-6-15-10-18(27-28-22(15)30)17-9-14-5-7-26-13-16(14)11-20(17)31/h5-11,13,19,21,29,31H,12H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol?
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol has a molecular weight of 419.50 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 170630112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).