1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione

C14H16BrN3O2 — CID 104812786

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
SMILESCC1(C2CC2)C(=O)NCC(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C14H16BrN3O2/c1-14(10-2-3-10)13(20)17-7-12(19)18(14)8-9-4-11(15)6-16-5-9/h4-6,10H,2-3,7-8H2,1H3,(H,17,20)
InChIKeyPOWIMXWUOJOMRX-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.47
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione

1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione (PubChem CID 104812786) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
PubChem CID104812786
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
SMILESCC1(C2CC2)C(=O)NCC(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C14H16BrN3O2/c1-14(10-2-3-10)13(20)17-7-12(19)18(14)8-9-4-11(15)6-16-5-9/h4-6,10H,2-3,7-8H2,1H3,(H,17,20)
InChIKeyPOWIMXWUOJOMRX-UHFFFAOYSA-N
XLogP1.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione (CID 104812786) is 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione is CC1(C2CC2)C(=O)NCC(=O)N1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
The InChIKey is POWIMXWUOJOMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(10-2-3-10)13(20)17-7-12(19)18(14)8-9-4-11(15)6-16-5-9/h4-6,10H,2-3,7-8H2,1H3,(H,17,20).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione has a molecular weight of 338.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 104812786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).