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

C25H27BrN4O2 — CID 68891642

IUPAC5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one
SMILESO=c1cc(OCc2ccc(Br)cn2)cnn1CCc1ccc2c(c1)CN(CC1CC1)CC2
InChIInChI=1S/C25H27BrN4O2/c26-22-5-6-23(27-13-22)17-32-24-12-25(31)30(28-14-24)10-7-18-3-4-20-8-9-29(15-19-1-2-19)16-21(20)11-18/h3-6,11-14,19H,1-2,7-10,15-17H2
InChIKeyLFSYTZGHZDPNFK-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.99
Rot. Bonds8

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

5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one (PubChem CID 68891642) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one
PubChem CID68891642
Molecular FormulaC25H27BrN4O2
Molecular Weight495.42 g/mol
Exact Mass494.13
IUPAC Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one
SMILESO=c1cc(OCc2ccc(Br)cn2)cnn1CCc1ccc2c(c1)CN(CC1CC1)CC2
InChIInChI=1S/C25H27BrN4O2/c26-22-5-6-23(27-13-22)17-32-24-12-25(31)30(28-14-24)10-7-18-3-4-20-8-9-29(15-19-1-2-19)16-21(20)11-18/h3-6,11-14,19H,1-2,7-10,15-17H2
InChIKeyLFSYTZGHZDPNFK-UHFFFAOYSA-N
XLogP3.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
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-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one (CID 68891642) is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one is O=c1cc(OCc2ccc(Br)cn2)cnn1CCc1ccc2c(c1)CN(CC1CC1)CC2.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one?
The InChIKey is LFSYTZGHZDPNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c26-22-5-6-23(27-13-22)17-32-24-12-25(31)30(28-14-24)10-7-18-3-4-20-8-9-29(15-19-1-2-19)16-21(20)11-18/h3-6,11-14,19H,1-2,7-10,15-17H2.
What are the key properties of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one?
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one has a molecular weight of 495.42 g/mol, XLogP of 3.99, 8 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-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 68891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).