6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one

C28H27ClN4O2 — CID 122424309

IUPAC6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cccc(CO)c3)n(Cc3cnc(Cl)c4ccccc34)cc12
InChIInChI=1S/C28H27ClN4O2/c1-17(2)11-24-23-15-33(14-20-13-30-27(29)22-10-5-4-9-21(20)22)26(25(23)28(35)32(3)31-24)19-8-6-7-18(12-19)16-34/h4-10,12-13,15,17,34H,11,14,16H2,1-3H3
InChIKeyMASCIEJIJUOZHB-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.34
Rot. Bonds6

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

6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424309) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424309
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cccc(CO)c3)n(Cc3cnc(Cl)c4ccccc34)cc12
InChIInChI=1S/C28H27ClN4O2/c1-17(2)11-24-23-15-33(14-20-13-30-27(29)22-10-5-4-9-21(20)22)26(25(23)28(35)32(3)31-24)19-8-6-7-18(12-19)16-34/h4-10,12-13,15,17,34H,11,14,16H2,1-3H3
InChIKeyMASCIEJIJUOZHB-UHFFFAOYSA-N
XLogP5.34
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424309) is 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cccc(CO)c3)n(Cc3cnc(Cl)c4ccccc34)cc12.
What is the InChIKey of 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is MASCIEJIJUOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-17(2)11-24-23-15-33(14-20-13-30-27(29)22-10-5-4-9-21(20)22)26(25(23)28(35)32(3)31-24)19-8-6-7-18(12-19)16-34/h4-10,12-13,15,17,34H,11,14,16H2,1-3H3.
What are the key properties of 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 487.00 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-chloroisoquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).