[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine

C21H23ClN4O — CID 166485454

IUPAC[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine
SMILESCOc1cc(CN)cc(-c2ccc3nc(N4CCNCC4)c(Cl)cc3c2)c1
InChIInChI=1S/C21H23ClN4O/c1-27-18-9-14(13-23)8-16(11-18)15-2-3-20-17(10-15)12-19(22)21(25-20)26-6-4-24-5-7-26/h2-3,8-12,24H,4-7,13,23H2,1H3
InChIKeyFKMUIOBTYJDMQE-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.43
Rot. Bonds4

About [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine

[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine (PubChem CID 166485454) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine
PubChem CID166485454
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine
SMILESCOc1cc(CN)cc(-c2ccc3nc(N4CCNCC4)c(Cl)cc3c2)c1
InChIInChI=1S/C21H23ClN4O/c1-27-18-9-14(13-23)8-16(11-18)15-2-3-20-17(10-15)12-19(22)21(25-20)26-6-4-24-5-7-26/h2-3,8-12,24H,4-7,13,23H2,1H3
InChIKeyFKMUIOBTYJDMQE-UHFFFAOYSA-N
XLogP3.43
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine?
The IUPAC name of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine (CID 166485454) is [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine.
What is the SMILES notation for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine?
The canonical SMILES for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine is COc1cc(CN)cc(-c2ccc3nc(N4CCNCC4)c(Cl)cc3c2)c1.
What is the InChIKey of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine?
The InChIKey is FKMUIOBTYJDMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-27-18-9-14(13-23)8-16(11-18)15-2-3-20-17(10-15)12-19(22)21(25-20)26-6-4-24-5-7-26/h2-3,8-12,24H,4-7,13,23H2,1H3.
What are the key properties of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine?
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine has a molecular weight of 382.90 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine is sourced from PubChem (CID 166485454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).