(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride

C23H26ClN5O3 — CID 162314613

IUPAC(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride
SMILESCNC[C@@](O)(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-24-14-23(29,17-7-18(30-3)10-19(8-17)31-4)16-5-6-20-21(9-16)27-22(12-25-20)15-11-26-28(2)13-15;/h5-13,24,29H,14H2,1-4H3;1H/t23-;/m0./s1
InChIKeyQXVVNCXMIAVEBT-BQAIUKQQSA-N
MW455.95 g/mol
LogP2.92
Rot. Bonds7

About (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride

(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride (PubChem CID 162314613) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride
PubChem CID162314613
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride
SMILESCNC[C@@](O)(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-24-14-23(29,17-7-18(30-3)10-19(8-17)31-4)16-5-6-20-21(9-16)27-22(12-25-20)15-11-26-28(2)13-15;/h5-13,24,29H,14H2,1-4H3;1H/t23-;/m0./s1
InChIKeyQXVVNCXMIAVEBT-BQAIUKQQSA-N
XLogP2.92
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride
CID 162324996
(Z)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
CID 67963068
N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride
CID 158783297
1-(3,5-dimethoxyphenyl)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propan-2-one
CID 123860730
(Z)-3-(3,5-dimethoxyphenyl)-N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]prop-2-en-1-amine;methane
CID 158730300
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(E)-prop-1-enyl]quinoxalin-6-amine
CID 167052862
(E)-3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylprop-2-en-1-amine;methane
CID 158185236
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-(2-aminoethyl)-2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)acetamide
CID 67467276
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
N-(3,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644045

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride?
The IUPAC name of (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride (CID 162314613) is (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride.
What is the SMILES notation for (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride?
The canonical SMILES for (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride is CNC[C@@](O)(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1.Cl.
What is the InChIKey of (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride?
The InChIKey is QXVVNCXMIAVEBT-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H25N5O3.ClH/c1-24-14-23(29,17-7-18(30-3)10-19(8-17)31-4)16-5-6-20-21(9-16)27-22(12-25-20)15-11-26-28(2)13-15;/h5-13,24,29H,14H2,1-4H3;1H/t23-;/m0./s1.
What are the key properties of (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride?
(1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride has a molecular weight of 455.95 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethoxyphenyl)-2-(methylamino)-1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethanol;hydrochloride is sourced from PubChem (CID 162314613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).