methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C32H46N6O4 — CID 177323005

IUPACmethyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NCC4CCCCC4)c(C4CCOCC4)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C32H46N6O4/c1-21-17-26(35-22(2)27(21)31(40)41-5)37-13-14-38(32(3,4)20-37)30(39)25-19-34-29(33-18-23-9-7-6-8-10-23)28(36-25)24-11-15-42-16-12-24/h17,19,23-24H,6-16,18,20H2,1-5H3,(H,33,34)
InChIKeyISHVOIHBWJYAAU-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.90
Rot. Bonds7

About methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177323005) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177323005
Molecular FormulaC32H46N6O4
Molecular Weight578.76 g/mol
Exact Mass578.36
IUPAC Namemethyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NCC4CCCCC4)c(C4CCOCC4)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C32H46N6O4/c1-21-17-26(35-22(2)27(21)31(40)41-5)37-13-14-38(32(3,4)20-37)30(39)25-19-34-29(33-18-23-9-7-6-8-10-23)28(36-25)24-11-15-42-16-12-24/h17,19,23-24H,6-16,18,20H2,1-5H3,(H,33,34)
InChIKeyISHVOIHBWJYAAU-UHFFFAOYSA-N
XLogP4.90
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177323005) is methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(NCC4CCCCC4)c(C4CCOCC4)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is ISHVOIHBWJYAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-21-17-26(35-22(2)27(21)31(40)41-5)37-13-14-38(32(3,4)20-37)30(39)25-19-34-29(33-18-23-9-7-6-8-10-23)28(36-25)24-11-15-42-16-12-24/h17,19,23-24H,6-16,18,20H2,1-5H3,(H,33,34).
What are the key properties of methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 578.76 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(cyclohexylmethylamino)-6-(oxan-4-yl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177323005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).