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

C28H27ClN4O2 — CID 122432419

IUPAC6-[(2-chloroquinolin-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(Cc3cc(Cl)nc4ccccc34)cc12
InChIInChI=1S/C28H27ClN4O2/c1-17(2)11-24-22-15-33(14-20-13-25(29)30-23-10-5-4-9-21(20)23)27(26(22)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
InChIKeyRPUVNRIBWQBPSO-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.34
Rot. Bonds6

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

6-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122432419) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 6-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122432419
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name6-[(2-chloroquinolin-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(Cc3cc(Cl)nc4ccccc34)cc12
InChIInChI=1S/C28H27ClN4O2/c1-17(2)11-24-22-15-33(14-20-13-25(29)30-23-10-5-4-9-21(20)23)27(26(22)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
InChIKeyRPUVNRIBWQBPSO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(1R)-1-(3-chlorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288092
US10329303, Example 28
CID 122424229
US10329303, Example 35
CID 122424259
US10329303, Example 27
CID 122424339
US10329303, Example 29
CID 122424410
US10329303, Example 41
CID 122432427
US10329303, Example 34
CID 122424253
US10329303, Example 32
CID 122424224
US10329303, Example 30
CID 122424345
US10329303, Example 36
CID 122424386
US10329303, Example 31
CID 122424395
US10329303, Example 51
CID 132270548

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122432419) is 6-[(2-chloroquinolin-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-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[(2-chloroquinolin-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(Cc3cc(Cl)nc4ccccc34)cc12.
What is the InChIKey of 6-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is RPUVNRIBWQBPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-17(2)11-24-22-15-33(14-20-13-25(29)30-23-10-5-4-9-21(20)23)27(26(22)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-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
6-[(2-chloroquinolin-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-[(2-chloroquinolin-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122432419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).