6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one

C24H27ClN4O2S — CID 122212035

IUPAC6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(Cl)nc4ccccc34)cc12
InChIInChI=1S/C24H27ClN4O2S/c1-15(2)11-20-18-14-29(13-16-12-21(25)26-19-8-5-4-7-17(16)19)24(32-10-6-9-30)22(18)23(31)28(3)27-20/h4-5,7-8,12,14-15,30H,6,9-11,13H2,1-3H3
InChIKeyMZBFYCUATVKWIH-UHFFFAOYSA-N
MW471.03 g/mol
LogP4.66
Rot. Bonds8

About 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one

6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122212035) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122212035
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(Cl)nc4ccccc34)cc12
InChIInChI=1S/C24H27ClN4O2S/c1-15(2)11-20-18-14-29(13-16-12-21(25)26-19-8-5-4-7-17(16)19)24(32-10-6-9-30)22(18)23(31)28(3)27-20/h4-5,7-8,12,14-15,30H,6,9-11,13H2,1-3H3
InChIKeyMZBFYCUATVKWIH-UHFFFAOYSA-N
XLogP4.66
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122212035) is 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(Cl)nc4ccccc34)cc12.
What is the InChIKey of 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is MZBFYCUATVKWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-15(2)11-20-18-14-29(13-16-12-21(25)26-19-8-5-4-7-17(16)19)24(32-10-6-9-30)22(18)23(31)28(3)27-20/h4-5,7-8,12,14-15,30H,6,9-11,13H2,1-3H3.
What are the key properties of 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 471.03 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloroquinolin-4-yl)methyl]-5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122212035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).