2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline

C20H18N6O — CID 134808706

IUPAC2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2nnc3ccc(N4CCc5ccccc5C4)nn23)nc1
InChIInChI=1S/C20H18N6O/c1-27-16-6-7-17(21-12-16)20-23-22-18-8-9-19(24-26(18)20)25-11-10-14-4-2-3-5-15(14)13-25/h2-9,12H,10-11,13H2,1H3
InChIKeyPTZHGUFDUWMDNT-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.76
Rot. Bonds3

About 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline

2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134808706) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID134808706
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-c2nnc3ccc(N4CCc5ccccc5C4)nn23)nc1
InChIInChI=1S/C20H18N6O/c1-27-16-6-7-17(21-12-16)20-23-22-18-8-9-19(24-26(18)20)25-11-10-14-4-2-3-5-15(14)13-25/h2-9,12H,10-11,13H2,1H3
InChIKeyPTZHGUFDUWMDNT-UHFFFAOYSA-N
XLogP2.76
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline (CID 134808706) is 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline is COc1ccc(-c2nnc3ccc(N4CCc5ccccc5C4)nn23)nc1.
What is the InChIKey of 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PTZHGUFDUWMDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-27-16-6-7-17(21-12-16)20-23-22-18-8-9-19(24-26(18)20)25-11-10-14-4-2-3-5-15(14)13-25/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline?
2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 358.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134808706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).