methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C29H30N6O2 — CID 59191639

IUPACmethyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccccc4-c4ccccc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C29H30N6O2/c1-19-18-34(14-15-35(19)26-17-30-25(16-31-26)29(36)37-4)28-21(3)20(2)27(32-33-28)24-13-9-8-12-23(24)22-10-6-5-7-11-22/h5-13,16-17,19H,14-15,18H2,1-4H3/t19-/m1/s1
InChIKeyNSEMGRHHSHKGNG-LJQANCHMSA-N
MW494.60 g/mol
LogP4.72
Rot. Bonds5

About methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59191639) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59191639
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Namemethyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccccc4-c4ccccc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C29H30N6O2/c1-19-18-34(14-15-35(19)26-17-30-25(16-31-26)29(36)37-4)28-21(3)20(2)27(32-33-28)24-13-9-8-12-23(24)22-10-6-5-7-11-22/h5-13,16-17,19H,14-15,18H2,1-4H3/t19-/m1/s1
InChIKeyNSEMGRHHSHKGNG-LJQANCHMSA-N
XLogP4.72
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59191639) is methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(-c4ccccc4-c4ccccc4)c(C)c3C)C[C@H]2C)cn1.
What is the InChIKey of methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is NSEMGRHHSHKGNG-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-19-18-34(14-15-35(19)26-17-30-25(16-31-26)29(36)37-4)28-21(3)20(2)27(32-33-28)24-13-9-8-12-23(24)22-10-6-5-7-11-22/h5-13,16-17,19H,14-15,18H2,1-4H3/t19-/m1/s1.
What are the key properties of methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-4-[4,5-dimethyl-6-(2-phenylphenyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59191639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).