4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline

C16H20ClN3 — CID 151469132

IUPAC4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline
SMILESCC1CN(Cc2ccc3c(Cl)ccnc3c2)C[C@H](C)N1
InChIInChI=1S/C16H20ClN3/c1-11-8-20(9-12(2)19-11)10-13-3-4-14-15(17)5-6-18-16(14)7-13/h3-7,11-12,19H,8-10H2,1-2H3/t11-,12?/m0/s1
InChIKeyPKCBKWVYOLKWES-PXYINDEMSA-N
MW289.81 g/mol
LogP3.07
Rot. Bonds2

About 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline

4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline (PubChem CID 151469132) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline
PubChem CID151469132
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline
SMILESCC1CN(Cc2ccc3c(Cl)ccnc3c2)C[C@H](C)N1
InChIInChI=1S/C16H20ClN3/c1-11-8-20(9-12(2)19-11)10-13-3-4-14-15(17)5-6-18-16(14)7-13/h3-7,11-12,19H,8-10H2,1-2H3/t11-,12?/m0/s1
InChIKeyPKCBKWVYOLKWES-PXYINDEMSA-N
XLogP3.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloroquinolin-7-yl)methyl]pyrrolidin-3-ol
CID 175402022
1-[(4-chloroquinolin-7-yl)methyl]pyrrolidine-2,5-dione
CID 162469910
4-chloro-7-[(4-chloroquinolin-7-yl)methoxymethyl]quinoline
CID 22054612
[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-trimethylsilane
CID 103438167
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3,5-dimethylpiperazine;hydrochloride
CID 119924052
1-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]ethanone
CID 67364873
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119923924
4-chloro-6-(piperidin-1-ylmethyl)quinoline
CID 138974871
7-(2-bromoethyl)-4-chloroquinoline
CID 174461037
6-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69313848
1-[(4-imidazol-1-ylphenyl)methyl]-3,5-dimethylpiperazine
CID 63874840
(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide
CID 20680699

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline (CID 151469132) is 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline is CC1CN(Cc2ccc3c(Cl)ccnc3c2)C[C@H](C)N1.
What is the InChIKey of 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline?
The InChIKey is PKCBKWVYOLKWES-PXYINDEMSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-11-8-20(9-12(2)19-11)10-13-3-4-14-15(17)5-6-18-16(14)7-13/h3-7,11-12,19H,8-10H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline?
4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline has a molecular weight of 289.81 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 151469132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).