[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C26H25N5O2 — CID 25224529

IUPAC[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccncc12
InChIInChI=1S/C26H25N5O2/c1-18-16-30(26(33)21-5-3-2-4-6-21)13-14-31(18)25-23-15-27-12-11-22(23)24(28-29-25)20-9-7-19(17-32)8-10-20/h2-12,15,18,32H,13-14,16-17H2,1H3/t18-/m1/s1
InChIKeyIXJPVHSIMWCPEC-GOSISDBHSA-N
MW439.52 g/mol
LogP3.54
Rot. Bonds4

About [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 25224529) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID25224529
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccncc12
InChIInChI=1S/C26H25N5O2/c1-18-16-30(26(33)21-5-3-2-4-6-21)13-14-31(18)25-23-15-27-12-11-22(23)24(28-29-25)20-9-7-19(17-32)8-10-20/h2-12,15,18,32H,13-14,16-17H2,1H3/t18-/m1/s1
InChIKeyIXJPVHSIMWCPEC-GOSISDBHSA-N
XLogP3.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 46891200
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
[(3R)-4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 158521371
[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone
CID 25224531
[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone
CID 25195455
4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid
CID 87561009
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 159941565
[4-(8-chloropyrido[2,3-d]pyridazin-5-yl)-3-methylpiperazin-1-yl]-phenylmethanone
CID 76585158
[(3R)-4-[4-[4-(2-hydroxyethyl)phenyl]phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone;4-methylbenzenesulfonic acid;[(3R)-3-methyl-4-[4-[4-[2-(oxan-2-yloxy)ethyl]phenyl]phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 159513814
benzoyl chloride;[(3R)-3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl]-phenylmethanone;8-[(2R)-2-methylpiperazin-1-yl]-5-phenylpyrido[2,3-d]pyridazine
CID 159683480
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 25224529) is [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccncc12.
What is the InChIKey of [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is IXJPVHSIMWCPEC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-16-30(26(33)21-5-3-2-4-6-21)13-14-31(18)25-23-15-27-12-11-22(23)24(28-29-25)20-9-7-19(17-32)8-10-20/h2-12,15,18,32H,13-14,16-17H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 439.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25224529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).