2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride

C22H23Cl2N5O3 — CID 134155536

IUPAC2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride
SMILESCOc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C22H22ClN5O3.ClH/c1-27-13-14(11-25-27)19-12-24-17-5-4-15(8-18(17)26-19)28(6-7-29)20-9-16(30-2)10-21(31-3)22(20)23;/h4-5,8-13,29H,6-7H2,1-3H3;1H
InChIKeyIKRURWILVOSPMV-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.25
Rot. Bonds7

About 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride

2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride (PubChem CID 134155536) has the molecular formula C22H23Cl2N5O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride
PubChem CID134155536
Molecular FormulaC22H23Cl2N5O3
Molecular Weight476.36 g/mol
Exact Mass475.12
IUPAC Name2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride
SMILESCOc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C22H22ClN5O3.ClH/c1-27-13-14(11-25-27)19-12-24-17-5-4-15(8-18(17)26-19)28(6-7-29)20-9-16(30-2)10-21(31-3)22(20)23;/h4-5,8-13,29H,6-7H2,1-3H3;1H
InChIKeyIKRURWILVOSPMV-UHFFFAOYSA-N
XLogP4.25
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride?
The IUPAC name of 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride (CID 134155536) is 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride.
What is the SMILES notation for 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride?
The canonical SMILES for 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride is COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
What is the InChIKey of 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride?
The InChIKey is IKRURWILVOSPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3.ClH/c1-27-13-14(11-25-27)19-12-24-17-5-4-15(8-18(17)26-19)28(6-7-29)20-9-16(30-2)10-21(31-3)22(20)23;/h4-5,8-13,29H,6-7H2,1-3H3;1H.
What are the key properties of 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride?
2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride has a molecular weight of 476.36 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;hydrochloride is sourced from PubChem (CID 134155536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).