N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride

C22H25Cl2N3O3 — CID 162304932

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride
SMILESCOc1cc(Nc2cc3cc(OC4CCNCC4)ccc3cn2)c(OC)cc1Cl.Cl
InChIInChI=1S/C22H24ClN3O3.ClH/c1-27-20-12-19(21(28-2)11-18(20)23)26-22-10-15-9-17(4-3-14(15)13-25-22)29-16-5-7-24-8-6-16;/h3-4,9-13,16,24H,5-8H2,1-2H3,(H,25,26);1H
InChIKeyBGWALKBOIMFXFI-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.20
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride

N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride (PubChem CID 162304932) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride
PubChem CID162304932
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride
SMILESCOc1cc(Nc2cc3cc(OC4CCNCC4)ccc3cn2)c(OC)cc1Cl.Cl
InChIInChI=1S/C22H24ClN3O3.ClH/c1-27-20-12-19(21(28-2)11-18(20)23)26-22-10-15-9-17(4-3-14(15)13-25-22)29-16-5-7-24-8-6-16;/h3-4,9-13,16,24H,5-8H2,1-2H3,(H,25,26);1H
InChIKeyBGWALKBOIMFXFI-UHFFFAOYSA-N
XLogP5.20
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride (CID 162304932) is N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride is COc1cc(Nc2cc3cc(OC4CCNCC4)ccc3cn2)c(OC)cc1Cl.Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride?
The InChIKey is BGWALKBOIMFXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3.ClH/c1-27-20-12-19(21(28-2)11-18(20)23)26-22-10-15-9-17(4-3-14(15)13-25-22)29-16-5-7-24-8-6-16;/h3-4,9-13,16,24H,5-8H2,1-2H3,(H,25,26);1H.
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride?
N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride has a molecular weight of 450.37 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-6-piperidin-4-yloxyisoquinolin-3-amine;hydrochloride is sourced from PubChem (CID 162304932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).