[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone

C25H23N5O — CID 25195455

IUPAC[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccncc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C25H23N5O/c1-18-17-29(14-15-30(18)25(31)20-10-6-3-7-11-20)24-22-16-26-13-12-21(22)23(27-28-24)19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyHXYWBVYATIVETN-SFHVURJKSA-N
MW409.49 g/mol
LogP4.04
Rot. Bonds3

About [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone

[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 25195455) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone
PubChem CID25195455
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccncc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C25H23N5O/c1-18-17-29(14-15-30(18)25(31)20-10-6-3-7-11-20)24-22-16-26-13-12-21(22)23(27-28-24)19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyHXYWBVYATIVETN-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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone (CID 25195455) is [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone is C[C@H]1CN(c2nnc(-c3ccccc3)c3ccncc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is HXYWBVYATIVETN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N5O/c1-18-17-29(14-15-30(18)25(31)20-10-6-3-7-11-20)24-22-16-26-13-12-21(22)23(27-28-24)19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone?
[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-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-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25195455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).