1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride

C27H33ClN6O3 — CID 134156879

IUPAC1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O3.ClH/c1-31-17-19(15-29-31)27-16-28-25-6-5-20(13-26(25)30-27)33(9-4-8-32-10-7-22(34)18-32)21-11-23(35-2)14-24(12-21)36-3;/h5-6,11-17,22,34H,4,7-10,18H2,1-3H3;1H
InChIKeySKARZTBSWNWMLX-UHFFFAOYSA-N
MW525.05 g/mol
LogP4.06
Rot. Bonds9

About 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride

1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 134156879) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride
PubChem CID134156879
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC Name1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H32N6O3.ClH/c1-31-17-19(15-29-31)27-16-28-25-6-5-20(13-26(25)30-27)33(9-4-8-32-10-7-22(34)18-32)21-11-23(35-2)14-24(12-21)36-3;/h5-6,11-17,22,34H,4,7-10,18H2,1-3H3;1H
InChIKeySKARZTBSWNWMLX-UHFFFAOYSA-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 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride (CID 134156879) is 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride is COc1cc(OC)cc(N(CCCN2CCC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
What is the InChIKey of 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is SKARZTBSWNWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3.ClH/c1-31-17-19(15-29-31)27-16-28-25-6-5-20(13-26(25)30-27)33(9-4-8-32-10-7-22(34)18-32)21-11-23(35-2)14-24(12-21)36-3;/h5-6,11-17,22,34H,4,7-10,18H2,1-3H3;1H.
What are the key properties of 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride?
1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;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 1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 134156879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).