[2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone

C24H28BrN5O — CID 10073971

IUPAC[2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone
SMILESCc1nc2cccc(C(=O)N3CCCC(C)(C)C3CNc3ccc(Br)cn3)c2nc1C
InChIInChI=1S/C24H28BrN5O/c1-15-16(2)29-22-18(7-5-8-19(22)28-15)23(31)30-12-6-11-24(3,4)20(30)14-27-21-10-9-17(25)13-26-21/h5,7-10,13,20H,6,11-12,14H2,1-4H3,(H,26,27)
InChIKeyYTZPYMYZMVZRCB-UHFFFAOYSA-N
MW482.43 g/mol
LogP5.15
Rot. Bonds4

About [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone

[2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone (PubChem CID 10073971) has the molecular formula C24H28BrN5O and a molecular weight of 482.43 g/mol. Its IUPAC name is [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone.

Molecular Properties

Compound Name[2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone
PubChem CID10073971
Molecular FormulaC24H28BrN5O
Molecular Weight482.43 g/mol
Exact Mass481.15
IUPAC Name[2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone
SMILESCc1nc2cccc(C(=O)N3CCCC(C)(C)C3CNc3ccc(Br)cn3)c2nc1C
InChIInChI=1S/C24H28BrN5O/c1-15-16(2)29-22-18(7-5-8-19(22)28-15)23(31)30-12-6-11-24(3,4)20(30)14-27-21-10-9-17(25)13-26-21/h5,7-10,13,20H,6,11-12,14H2,1-4H3,(H,26,27)
InChIKeyYTZPYMYZMVZRCB-UHFFFAOYSA-N
XLogP5.15
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone?
The IUPAC name of [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone (CID 10073971) is [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone.
What is the SMILES notation for [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone?
The canonical SMILES for [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone is Cc1nc2cccc(C(=O)N3CCCC(C)(C)C3CNc3ccc(Br)cn3)c2nc1C.
What is the InChIKey of [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone?
The InChIKey is YTZPYMYZMVZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O/c1-15-16(2)29-22-18(7-5-8-19(22)28-15)23(31)30-12-6-11-24(3,4)20(30)14-27-21-10-9-17(25)13-26-21/h5,7-10,13,20H,6,11-12,14H2,1-4H3,(H,26,27).
What are the key properties of [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone?
[2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone has a molecular weight of 482.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-bromo-2-pyridinyl)amino]methyl]-3,3-dimethylpiperidin-1-yl]-(2,3-dimethylquinoxalin-5-yl)methanone is sourced from PubChem (CID 10073971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).