2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide

C21H29BrN4O2 — CID 171667785

IUPAC2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide
SMILESBr.COc1cc(CN2CCC(Oc3cnccn3)CC2)ccc1N1CCCC1
InChIInChI=1S/C21H28N4O2.BrH/c1-26-20-14-17(4-5-19(20)25-10-2-3-11-25)16-24-12-6-18(7-13-24)27-21-15-22-8-9-23-21;/h4-5,8-9,14-15,18H,2-3,6-7,10-13,16H2,1H3;1H
InChIKeyXRLFIIGQBWSQPX-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.71
Rot. Bonds6

About 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide

2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide (PubChem CID 171667785) has the molecular formula C21H29BrN4O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide.

Molecular Properties

Compound Name2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide
PubChem CID171667785
Molecular FormulaC21H29BrN4O2
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide
SMILESBr.COc1cc(CN2CCC(Oc3cnccn3)CC2)ccc1N1CCCC1
InChIInChI=1S/C21H28N4O2.BrH/c1-26-20-14-17(4-5-19(20)25-10-2-3-11-25)16-24-12-6-18(7-13-24)27-21-15-22-8-9-23-21;/h4-5,8-9,14-15,18H,2-3,6-7,10-13,16H2,1H3;1H
InChIKeyXRLFIIGQBWSQPX-UHFFFAOYSA-N
XLogP3.71
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine
CID 46980830
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrazin-2-yloxypiperidin-1-yl)ethanone
CID 46980907
2-chloro-6-[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]oxypyrazine
CID 154806612
2-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methoxy]pyrazine
CID 163356836
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-4-yl]oxypyrimidine
CID 77097117
2-[4-[(4-pyrazin-2-yloxypiperidin-1-yl)methyl]phenoxy]-[1,3]thiazolo[4,5-b]pyridine
CID 58382734
N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84754664
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
CID 84754178
2-(azepan-1-yl)-4-(1-benzylpiperidin-4-yl)oxy-6,7-dimethoxyquinazoline
CID 71737955
2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methoxy]pyrazine
CID 154580959
3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
CID 56722412
2-[1-[(1-phenylpyrazol-3-yl)methyl]piperidin-4-yl]oxypyrazine
CID 136537514

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide?
The IUPAC name of 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide (CID 171667785) is 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide.
What is the SMILES notation for 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide?
The canonical SMILES for 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide is Br.COc1cc(CN2CCC(Oc3cnccn3)CC2)ccc1N1CCCC1.
What is the InChIKey of 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide?
The InChIKey is XRLFIIGQBWSQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.BrH/c1-26-20-14-17(4-5-19(20)25-10-2-3-11-25)16-24-12-6-18(7-13-24)27-21-15-22-8-9-23-21;/h4-5,8-9,14-15,18H,2-3,6-7,10-13,16H2,1H3;1H.
What are the key properties of 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide?
2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide has a molecular weight of 449.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxy-4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]oxypyrazine;hydrobromide is sourced from PubChem (CID 171667785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).