[(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone

C20H24BrN3O2 — CID 66911420

IUPAC[(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)[C@@]1(CNc2ccc(Br)cn2)CC[C@H](C)CN1
InChIInChI=1S/C20H24BrN3O2/c1-14-9-10-20(24-11-14,13-23-18-8-7-15(21)12-22-18)19(25)16-5-3-4-6-17(16)26-2/h3-8,12,14,24H,9-11,13H2,1-2H3,(H,22,23)/t14-,20-/m0/s1
InChIKeyVSWUQLCPPBEAMK-XOBRGWDASA-N
MW418.34 g/mol
LogP3.91
Rot. Bonds6

About [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone

[(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone (PubChem CID 66911420) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone
PubChem CID66911420
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name[(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)[C@@]1(CNc2ccc(Br)cn2)CC[C@H](C)CN1
InChIInChI=1S/C20H24BrN3O2/c1-14-9-10-20(24-11-14,13-23-18-8-7-15(21)12-22-18)19(25)16-5-3-4-6-17(16)26-2/h3-8,12,14,24H,9-11,13H2,1-2H3,(H,22,23)/t14-,20-/m0/s1
InChIKeyVSWUQLCPPBEAMK-XOBRGWDASA-N
XLogP3.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

[(2S,5S)-5-methyl-2-[[(6-methyl-2-pyridinyl)amino]methyl]piperidin-2-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 66911426
(2R,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-tert-butyl-5-methylpiperidine-1-carboxylic acid
CID 66911362
5-bromo-N-[(5-methylpiperidin-2-yl)methyl]pyridin-2-amine
CID 76693034
5-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]pyridin-2-amine
CID 86054296
5-bromo-N-[2-(2-methoxyphenoxy)propyl]pyridin-2-amine
CID 133324265
N-(5-bromo-2-pyridinyl)-2,3-dimethoxybenzamide
CID 23931504
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
2-[[(5-bromo-2-pyridinyl)amino]methyl]-2-methylcyclohexan-1-ol
CID 133344187
(E)-N-(5-bromo-2-pyridinyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 127123442
(1-hydroxycycloheptyl)-(2-methoxyphenyl)methanone
CID 103450061
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
5-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-2-amine
CID 75372885

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone (CID 66911420) is [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)[C@@]1(CNc2ccc(Br)cn2)CC[C@H](C)CN1.
What is the InChIKey of [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone?
The InChIKey is VSWUQLCPPBEAMK-XOBRGWDASA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-14-9-10-20(24-11-14,13-23-18-8-7-15(21)12-22-18)19(25)16-5-3-4-6-17(16)26-2/h3-8,12,14,24H,9-11,13H2,1-2H3,(H,22,23)/t14-,20-/m0/s1.
What are the key properties of [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone?
[(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone has a molecular weight of 418.34 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-2-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 66911420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).