[(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone

C25H23N5O — CID 46891163

IUPAC[(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccncc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C25H23N5O/c1-18-17-29(15-16-30(18)25(31)20-7-3-2-4-8-20)24-22-10-6-5-9-21(22)23(27-28-24)19-11-13-26-14-12-19/h2-14,18H,15-17H2,1H3/t18-/m0/s1
InChIKeyMQYNXJPLIZPLLU-SFHVURJKSA-N
MW409.49 g/mol
LogP4.04
Rot. Bonds3

About [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone

[(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 46891163) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
PubChem CID46891163
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name[(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccncc3)c3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C25H23N5O/c1-18-17-29(15-16-30(18)25(31)20-7-3-2-4-8-20)24-22-10-6-5-9-21(22)23(27-28-24)19-11-13-26-14-12-19/h2-14,18H,15-17H2,1H3/t18-/m0/s1
InChIKeyMQYNXJPLIZPLLU-SFHVURJKSA-N
XLogP4.04
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone with MolForge

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Related Compounds

Taladegib
CID 49848070
N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
CID 10448986
(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-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25255940
N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855896
(R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891200
2-Propyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3593803
Phenyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 6407374
2-[2-Oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)phthalazin-1-one
CID 5308979
4-(4-Benzylpiperazine-1-carbonyl)-2-(pyridin-4-yl)quinoline
CID 4261993
1-(4-Methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
CID 2951746
[4-[6-(4-Morpholinyl)-3-pyridazinyl]-1-piperazinyl]-(2-pyridin-4-yl-4-quinolinyl)methanone
CID 3241112

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone (CID 46891163) is [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone is C[C@H]1CN(c2nnc(-c3ccncc3)c3ccccc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is MQYNXJPLIZPLLU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N5O/c1-18-17-29(15-16-30(18)25(31)20-7-3-2-4-8-20)24-22-10-6-5-9-21(22)23(27-28-24)19-11-13-26-14-12-19/h2-14,18H,15-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone?
[(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 409.49 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-(4-pyridin-4-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).