[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C26H25N5O2 — CID 25224708

IUPAC[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2cccnc12
InChIInChI=1S/C26H25N5O2/c1-18-16-30(26(33)21-6-3-2-4-7-21)14-15-31(18)25-24-22(8-5-13-27-24)23(28-29-25)20-11-9-19(17-32)10-12-20/h2-13,18,32H,14-17H2,1H3/t18-/m1/s1
InChIKeyIWUQXKBJLDECFC-GOSISDBHSA-N
MW439.52 g/mol
LogP3.54
Rot. Bonds4

About [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 25224708) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID25224708
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2cccnc12
InChIInChI=1S/C26H25N5O2/c1-18-16-30(26(33)21-6-3-2-4-7-21)14-15-31(18)25-24-22(8-5-13-27-24)23(28-29-25)20-11-9-19(17-32)10-12-20/h2-13,18,32H,14-17H2,1H3/t18-/m1/s1
InChIKeyIWUQXKBJLDECFC-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

(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
(R)-(3-methyl-4-(5-phenylpyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl)(phenyl)methanone
CID 25224531
(R)-(3-methyl-4-(8-phenylpyrido[3,2-d]pyridazin-5-yl)piperazin-1-yl)(phenyl)methanone
CID 25224707
(r)-(3-Methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226762
(r)-(3-Methyl-4-(4-phenylpyrido[4,3-d]pyridazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25226764
(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891162
(R)-(3-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862312
4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthalazin-1-ylmethyl}benzoic Acid
CID 44186114
4-[Methyl-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]carbamoyl]benzoic acid
CID 145979259
[(3R)-4-[1-(4-fluorophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25224528
(R)-(3-methyl-4-(5-(4-(trifluoromethyl)phenyl)pyrido[2,3-d]pyridazin-8-yl)piperazin-1-yl)(phenyl)methanone
CID 25224710
(R)-(3-methyl-4-(8-(4-(trifluoromethyl)phenyl)pyrido[3,2-d]pyridazin-5-yl)piperazin-1-yl)(phenyl)methanone
CID 25224889

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 25224708) is [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2cccnc12.
What is the InChIKey of [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is IWUQXKBJLDECFC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-16-30(26(33)21-6-3-2-4-7-21)14-15-31(18)25-24-22(8-5-13-27-24)23(28-29-25)20-11-9-19(17-32)10-12-20/h2-13,18,32H,14-17H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-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-[5-[4-(hydroxymethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25224708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).