5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline

C19H20N4 — CID 46226149

IUPAC5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline
SMILESC[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3cnccc23)nn1
InChIInChI=1S/C19H20N4/c1-13-6-7-14(2)23(13)19-9-8-18(21-22-19)17-5-3-4-15-12-20-11-10-16(15)17/h3-5,8-14H,6-7H2,1-2H3/t13-,14+
InChIKeyDEKJKPYCMPFESZ-OKILXGFUSA-N
MW304.40 g/mol
LogP4.07
Rot. Bonds2

About 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline

5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline (PubChem CID 46226149) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline.

Molecular Properties

Compound Name5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline
PubChem CID46226149
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline
SMILESC[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3cnccc23)nn1
InChIInChI=1S/C19H20N4/c1-13-6-7-14(2)23(13)19-9-8-18(21-22-19)17-5-3-4-15-12-20-11-10-16(15)17/h3-5,8-14H,6-7H2,1-2H3/t13-,14+
InChIKeyDEKJKPYCMPFESZ-OKILXGFUSA-N
XLogP4.07
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline?
The IUPAC name of 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline (CID 46226149) is 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline.
What is the SMILES notation for 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline?
The canonical SMILES for 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline is C[C@@H]1CC[C@H](C)N1c1ccc(-c2cccc3cnccc23)nn1.
What is the InChIKey of 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline?
The InChIKey is DEKJKPYCMPFESZ-OKILXGFUSA-N. The full InChI is InChI=1S/C19H20N4/c1-13-6-7-14(2)23(13)19-9-8-18(21-22-19)17-5-3-4-15-12-20-11-10-16(15)17/h3-5,8-14H,6-7H2,1-2H3/t13-,14+.
What are the key properties of 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline?
5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline has a molecular weight of 304.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline is sourced from PubChem (CID 46226149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).