7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline

C18H22BrN3O — CID 133336011

IUPAC7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline
SMILESBrc1ccc2c(N3CCN(CC4CCOC4)CC3)ccnc2c1
InChIInChI=1S/C18H22BrN3O/c19-15-1-2-16-17(11-15)20-5-3-18(16)22-8-6-21(7-9-22)12-14-4-10-23-13-14/h1-3,5,11,14H,4,6-10,12-13H2
InChIKeyPEZCJMTVWCMKIN-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.16
Rot. Bonds3

About 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline

7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline (PubChem CID 133336011) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline
PubChem CID133336011
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline
SMILESBrc1ccc2c(N3CCN(CC4CCOC4)CC3)ccnc2c1
InChIInChI=1S/C18H22BrN3O/c19-15-1-2-16-17(11-15)20-5-3-18(16)22-8-6-21(7-9-22)12-14-4-10-23-13-14/h1-3,5,11,14H,4,6-10,12-13H2
InChIKeyPEZCJMTVWCMKIN-UHFFFAOYSA-N
XLogP3.16
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(6-bromoquinolin-4-yl)piperidin-3-yl]methyl]morpholine
CID 133322304
1-(3-bromo-2-pyridinyl)-4-[[(3R)-oxolan-3-yl]methyl]piperazine
CID 124842283
4-bromo-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]pyridin-2-amine
CID 124886630
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-propan-2-ylpyrimidine
CID 136512880
2-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-4-phenylpyrimidine
CID 124754745
6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazoline
CID 126894285
1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 99932126
4-methyl-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 133335978
5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
CID 61312836
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
CID 61312636
4-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-3-phenyl-1H-pyridazin-6-one
CID 124758734
1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine
CID 133335956

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline?
The IUPAC name of 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline (CID 133336011) is 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline?
The canonical SMILES for 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline is Brc1ccc2c(N3CCN(CC4CCOC4)CC3)ccnc2c1.
What is the InChIKey of 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline?
The InChIKey is PEZCJMTVWCMKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c19-15-1-2-16-17(11-15)20-5-3-18(16)22-8-6-21(7-9-22)12-14-4-10-23-13-14/h1-3,5,11,14H,4,6-10,12-13H2.
What are the key properties of 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline?
7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline has a molecular weight of 376.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 133336011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).