3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one

C19H22N4O3 — CID 127245242

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C19H22N4O3/c24-17-6-5-16(20-21-17)18(25)23-10-8-19(26,13-23)12-22-9-7-14-3-1-2-4-15(14)11-22/h1-6,26H,7-13H2,(H,21,24)
InChIKeyMRZQIVCCPJTVMS-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.41
Rot. Bonds3

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one

3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 127245242) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID127245242
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C19H22N4O3/c24-17-6-5-16(20-21-17)18(25)23-10-8-19(26,13-23)12-22-9-7-14-3-1-2-4-15(14)11-22/h1-6,26H,7-13H2,(H,21,24)
InChIKeyMRZQIVCCPJTVMS-UHFFFAOYSA-N
XLogP0.41
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one (CID 127245242) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCC(O)(CN2CCc3ccccc3C2)C1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is MRZQIVCCPJTVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-17-6-5-16(20-21-17)18(25)23-10-8-19(26,13-23)12-22-9-7-14-3-1-2-4-15(14)11-22/h1-6,26H,7-13H2,(H,21,24).
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one?
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 354.41 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 127245242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).