methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C24H28N6O3 — CID 67179326

IUPACmethyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc([C@H](O)c4ccccc4)c(C)c3C)CC2C)cn1
InChIInChI=1S/C24H28N6O3/c1-15-14-29(10-11-30(15)20-13-25-19(12-26-20)24(32)33-4)23-17(3)16(2)21(27-28-23)22(31)18-8-6-5-7-9-18/h5-9,12-13,15,22,31H,10-11,14H2,1-4H3/t15?,22-/m1/s1
InChIKeyUYIXVHMWXHJLMV-ZZAPORBBSA-N
MW448.53 g/mol
LogP2.47
Rot. Bonds5

About methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67179326) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID67179326
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Namemethyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc([C@H](O)c4ccccc4)c(C)c3C)CC2C)cn1
InChIInChI=1S/C24H28N6O3/c1-15-14-29(10-11-30(15)20-13-25-19(12-26-20)24(32)33-4)23-17(3)16(2)21(27-28-23)22(31)18-8-6-5-7-9-18/h5-9,12-13,15,22,31H,10-11,14H2,1-4H3/t15?,22-/m1/s1
InChIKeyUYIXVHMWXHJLMV-ZZAPORBBSA-N
XLogP2.47
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67179326) is methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc([C@H](O)c4ccccc4)c(C)c3C)CC2C)cn1.
What is the InChIKey of methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is UYIXVHMWXHJLMV-ZZAPORBBSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-14-29(10-11-30(15)20-13-25-19(12-26-20)24(32)33-4)23-17(3)16(2)21(27-28-23)22(31)18-8-6-5-7-9-18/h5-9,12-13,15,22,31H,10-11,14H2,1-4H3/t15?,22-/m1/s1.
What are the key properties of methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[6-[(R)-hydroxy(phenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67179326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).