[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride

C18H26Cl3N5 — CID 171851681

IUPAC[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1CCN(c2ccc3nc(N4CCNCC4)c(Cl)cc3c2)C1
InChIInChI=1S/C18H24ClN5.2ClH/c19-16-10-14-9-15(24-6-3-13(11-20)12-24)1-2-17(14)22-18(16)23-7-4-21-5-8-23;;/h1-2,9-10,13,21H,3-8,11-12,20H2;2*1H
InChIKeyAPBIALFJTVKMJW-UHFFFAOYSA-N
MW418.80 g/mol
LogP2.93
Rot. Bonds3

About [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride

[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 171851681) has the molecular formula C18H26Cl3N5 and a molecular weight of 418.80 g/mol. Its IUPAC name is [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID171851681
Molecular FormulaC18H26Cl3N5
Molecular Weight418.80 g/mol
Exact Mass417.13
IUPAC Name[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1CCN(c2ccc3nc(N4CCNCC4)c(Cl)cc3c2)C1
InChIInChI=1S/C18H24ClN5.2ClH/c19-16-10-14-9-15(24-6-3-13(11-20)12-24)1-2-17(14)22-18(16)23-7-4-21-5-8-23;;/h1-2,9-10,13,21H,3-8,11-12,20H2;2*1H
InChIKeyAPBIALFJTVKMJW-UHFFFAOYSA-N
XLogP2.93
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride (CID 171851681) is [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride is Cl.Cl.NCC1CCN(c2ccc3nc(N4CCNCC4)c(Cl)cc3c2)C1.
What is the InChIKey of [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is APBIALFJTVKMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5.2ClH/c19-16-10-14-9-15(24-6-3-13(11-20)12-24)1-2-17(14)22-18(16)23-7-4-21-5-8-23;;/h1-2,9-10,13,21H,3-8,11-12,20H2;2*1H.
What are the key properties of [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride?
[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 418.80 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 171851681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).