(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone

C25H23N5O — CID 46891162

IUPAC[(2S)-2-methyl-4-(4-pyridin-3-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=NN=C(C4=CC=CC=C43)C5=CN=CC=C5
InChIInChI=1S/C25H23N5O/c1-18-17-29(14-15-30(18)25(31)19-8-3-2-4-9-19)24-22-12-6-5-11-21(22)23(27-28-24)20-10-7-13-26-16-20/h2-13,16,18H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyFURZQUUFGCPYIO-SFHVURJKSA-N
MW409.50 g/mol
LogP3.50
Rot. Bonds3

About (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone

(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone (PubChem CID 46891162) has the molecular formula C25H23N5O and a molecular weight of 409.50 g/mol. Its IUPAC name is [(2S)-2-methyl-4-(4-pyridin-3-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
PubChem CID46891162
Molecular FormulaC25H23N5O
Molecular Weight409.50 g/mol
Exact Mass409.19
IUPAC Name[(2S)-2-methyl-4-(4-pyridin-3-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=NN=C(C4=CC=CC=C43)C5=CN=CC=C5
InChIInChI=1S/C25H23N5O/c1-18-17-29(14-15-30(18)25(31)19-8-3-2-4-9-19)24-22-12-6-5-11-21(22)23(27-28-24)20-10-7-13-26-16-20/h2-13,16,18H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyFURZQUUFGCPYIO-SFHVURJKSA-N
XLogP3.50
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity609

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Taladegib
CID 49848070
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(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
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N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
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(R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
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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
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[4-[6-(4-Morpholinyl)-3-pyridazinyl]-1-piperazinyl]-(2-pyridin-4-yl-4-quinolinyl)methanone
CID 3241112
2-Phenyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3353614
4-methyl-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
The IUPAC name of (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone (CID 46891162) is [(2S)-2-methyl-4-(4-pyridin-3-ylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
The canonical SMILES for (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone is C[C@H]1CN(CCN1C(=O)C2=CC=CC=C2)C3=NN=C(C4=CC=CC=C43)C5=CN=CC=C5.
What is the InChIKey of (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
The InChIKey is FURZQUUFGCPYIO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N5O/c1-18-17-29(14-15-30(18)25(31)19-8-3-2-4-9-19)24-22-12-6-5-11-21(22)23(27-28-24)20-10-7-13-26-16-20/h2-13,16,18H,14-15,17H2,1H3/t18-/m0/s1.
What are the key properties of (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone?
(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone has a molecular weight of 409.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone is sourced from PubChem (CID 46891162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).