[4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate

C23H29BrN4O3 — CID 148571325

IUPAC[4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate
SMILESCC(C)(C)C(=O)Nc1cc(NCC2CCN(OC(=O)c3ccccc3)CC2)c(Br)cn1
InChIInChI=1S/C23H29BrN4O3/c1-23(2,3)22(30)27-20-13-19(18(24)15-26-20)25-14-16-9-11-28(12-10-16)31-21(29)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H2,25,26,27,30)
InChIKeyMWXXOKYJJDBCJX-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.72
Rot. Bonds6

About [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate

[4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate (PubChem CID 148571325) has the molecular formula C23H29BrN4O3 and a molecular weight of 489.41 g/mol. Its IUPAC name is [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate
PubChem CID148571325
Molecular FormulaC23H29BrN4O3
Molecular Weight489.41 g/mol
Exact Mass488.14
IUPAC Name[4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate
SMILESCC(C)(C)C(=O)Nc1cc(NCC2CCN(OC(=O)c3ccccc3)CC2)c(Br)cn1
InChIInChI=1S/C23H29BrN4O3/c1-23(2,3)22(30)27-20-13-19(18(24)15-26-20)25-14-16-9-11-28(12-10-16)31-21(29)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H2,25,26,27,30)
InChIKeyMWXXOKYJJDBCJX-UHFFFAOYSA-N
XLogP4.72
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate?
The IUPAC name of [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate (CID 148571325) is [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate.
What is the SMILES notation for [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate?
The canonical SMILES for [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate is CC(C)(C)C(=O)Nc1cc(NCC2CCN(OC(=O)c3ccccc3)CC2)c(Br)cn1.
What is the InChIKey of [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate?
The InChIKey is MWXXOKYJJDBCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O3/c1-23(2,3)22(30)27-20-13-19(18(24)15-26-20)25-14-16-9-11-28(12-10-16)31-21(29)17-7-5-4-6-8-17/h4-8,13,15-16H,9-12,14H2,1-3H3,(H2,25,26,27,30).
What are the key properties of [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate?
[4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate has a molecular weight of 489.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-bromo-2-(2,2-dimethylpropanoylamino)-4-pyridinyl]amino]methyl]piperidin-1-yl] benzoate is sourced from PubChem (CID 148571325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).