methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate

C23H29N3O5 — CID 143152172

IUPACmethyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)N2CCN(c3cccc(C)n3)CC2C)c(OC)c1
InChIInChI=1S/C23H29N3O5/c1-15-7-6-8-21(24-15)25-11-12-26(16(2)14-25)22(27)17(3)31-19-10-9-18(23(28)30-5)13-20(19)29-4/h6-10,13,16-17H,11-12,14H2,1-5H3
InChIKeyITWUFFWJLJBLAS-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.69
Rot. Bonds6

About methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate

methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 143152172) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate
PubChem CID143152172
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namemethyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)N2CCN(c3cccc(C)n3)CC2C)c(OC)c1
InChIInChI=1S/C23H29N3O5/c1-15-7-6-8-21(24-15)25-11-12-26(16(2)14-25)22(27)17(3)31-19-10-9-18(23(28)30-5)13-20(19)29-4/h6-10,13,16-17H,11-12,14H2,1-5H3
InChIKeyITWUFFWJLJBLAS-UHFFFAOYSA-N
XLogP2.69
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate (CID 143152172) is methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1ccc(OC(C)C(=O)N2CCN(c3cccc(C)n3)CC2C)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is ITWUFFWJLJBLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-15-7-6-8-21(24-15)25-11-12-26(16(2)14-25)22(27)17(3)31-19-10-9-18(23(28)30-5)13-20(19)29-4/h6-10,13,16-17H,11-12,14H2,1-5H3.
What are the key properties of methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate?
methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 427.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 143152172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).