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

C29H28ClN3O2 — CID 122424345

IUPAC5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3Cl)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H28ClN3O2/c1-18(2)13-26-24-16-33(15-21-9-6-8-20-7-4-5-10-22(20)21)28(27(24)29(35)32(3)31-26)23-14-19(17-34)11-12-25(23)30/h4-12,14,16,18,34H,13,15,17H2,1-3H3
InChIKeyVVLFYEUQXXXBCB-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.95
Rot. Bonds6

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

5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424345) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424345
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3Cl)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C29H28ClN3O2/c1-18(2)13-26-24-16-33(15-21-9-6-8-20-7-4-5-10-22(20)21)28(27(24)29(35)32(3)31-26)23-14-19(17-34)11-12-25(23)30/h4-12,14,16,18,34H,13,15,17H2,1-3H3
InChIKeyVVLFYEUQXXXBCB-UHFFFAOYSA-N
XLogP5.95
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10329303, Example 28
CID 122424229
US10329303, Example 35
CID 122424259
US10329303, Example 40
CID 122424337
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 36
CID 122424386
US10329303, Example 31
CID 122424395
US10329303, Example 47
CID 122424309
US10329303, Example 46
CID 122432419

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424345) is 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3cc(CO)ccc3Cl)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is VVLFYEUQXXXBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-18(2)13-26-24-16-33(15-21-9-6-8-20-7-4-5-10-22(20)21)28(27(24)29(35)32(3)31-26)23-14-19(17-34)11-12-25(23)30/h4-12,14,16,18,34H,13,15,17H2,1-3H3.
What are the key properties of 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 486.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).