[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride

C27H33ClN6O3 — CID 134145404

IUPAC[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O3.ClH/c1-31-17-19(15-29-31)27-16-28-25-7-6-20(13-26(25)30-27)33(10-9-32-8-4-5-21(32)18-34)22-11-23(35-2)14-24(12-22)36-3;/h6-7,11-17,21,34H,4-5,8-10,18H2,1-3H3;1H/t21-;/m0./s1
InChIKeyUSFAUJNKNZNCCE-BOXHHOBZSA-N
MW525.05 g/mol
LogP4.06
Rot. Bonds9

About [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 134145404) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID134145404
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC Name[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O3.ClH/c1-31-17-19(15-29-31)27-16-28-25-7-6-20(13-26(25)30-27)33(10-9-32-8-4-5-21(32)18-34)22-11-23(35-2)14-24(12-22)36-3;/h6-7,11-17,21,34H,4-5,8-10,18H2,1-3H3;1H/t21-;/m0./s1
InChIKeyUSFAUJNKNZNCCE-BOXHHOBZSA-N
XLogP4.06
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 134145404) is [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride is COc1cc(OC)cc(N(CCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
What is the InChIKey of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is USFAUJNKNZNCCE-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H32N6O3.ClH/c1-31-17-19(15-29-31)27-16-28-25-7-6-20(13-26(25)30-27)33(10-9-32-8-4-5-21(32)18-34)22-11-23(35-2)14-24(12-22)36-3;/h6-7,11-17,21,34H,4-5,8-10,18H2,1-3H3;1H/t21-;/m0./s1.
What are the key properties of [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 525.05 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 134145404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).