5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one

C24H27BrN4O2 — CID 68891231

IUPAC5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one
SMILESCC(C)N1CCc2ccc(CCn3ncc(OCc4ccc(Br)cn4)cc3=O)cc2C1
InChIInChI=1S/C24H27BrN4O2/c1-17(2)28-9-8-19-4-3-18(11-20(19)15-28)7-10-29-24(30)12-23(14-27-29)31-16-22-6-5-21(25)13-26-22/h3-6,11-14,17H,7-10,15-16H2,1-2H3
InChIKeyBORKYXVLQBDWHL-UHFFFAOYSA-N
MW483.41 g/mol
LogP3.99
Rot. Bonds7

About 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one

5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one (PubChem CID 68891231) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one
PubChem CID68891231
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one
SMILESCC(C)N1CCc2ccc(CCn3ncc(OCc4ccc(Br)cn4)cc3=O)cc2C1
InChIInChI=1S/C24H27BrN4O2/c1-17(2)28-9-8-19-4-3-18(11-20(19)15-28)7-10-29-24(30)12-23(14-27-29)31-16-22-6-5-21(25)13-26-22/h3-6,11-14,17H,7-10,15-16H2,1-2H3
InChIKeyBORKYXVLQBDWHL-UHFFFAOYSA-N
XLogP3.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one (CID 68891231) is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one is CC(C)N1CCc2ccc(CCn3ncc(OCc4ccc(Br)cn4)cc3=O)cc2C1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one?
The InChIKey is BORKYXVLQBDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-17(2)28-9-8-19-4-3-18(11-20(19)15-28)7-10-29-24(30)12-23(14-27-29)31-16-22-6-5-21(25)13-26-22/h3-6,11-14,17H,7-10,15-16H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one?
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one has a molecular weight of 483.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 68891231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).