1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride

C22H32Cl2N4O2S — CID 90232231

IUPAC1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3ccsc3)cc21.Cl.Cl
InChIInChI=1S/C22H30N4O2S.2ClH/c1-15-10-25(17(8-23-15)12-28-4)11-21(27)26-14-22(2,3)18-9-24-19(7-20(18)26)16-5-6-29-13-16;;/h5-7,9,13,15,17,23H,8,10-12,14H2,1-4H3;2*1H/t15-,17-;;/m1../s1
InChIKeyBODYKIYKAUPLOM-FXKISCCRSA-N
MW487.50 g/mol
LogP3.59
Rot. Bonds5

About 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride

1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 90232231) has the molecular formula C22H32Cl2N4O2S and a molecular weight of 487.50 g/mol. Its IUPAC name is 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride
PubChem CID90232231
Molecular FormulaC22H32Cl2N4O2S
Molecular Weight487.50 g/mol
Exact Mass486.16
IUPAC Name1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3ccsc3)cc21.Cl.Cl
InChIInChI=1S/C22H30N4O2S.2ClH/c1-15-10-25(17(8-23-15)12-28-4)11-21(27)26-14-22(2,3)18-9-24-19(7-20(18)26)16-5-6-29-13-16;;/h5-7,9,13,15,17,23H,8,10-12,14H2,1-4H3;2*1H/t15-,17-;;/m1../s1
InChIKeyBODYKIYKAUPLOM-FXKISCCRSA-N
XLogP3.59
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride (CID 90232231) is 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3ccsc3)cc21.Cl.Cl.
What is the InChIKey of 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is BODYKIYKAUPLOM-FXKISCCRSA-N. The full InChI is InChI=1S/C22H30N4O2S.2ClH/c1-15-10-25(17(8-23-15)12-28-4)11-21(27)26-14-22(2,3)18-9-24-19(7-20(18)26)16-5-6-29-13-16;;/h5-7,9,13,15,17,23H,8,10-12,14H2,1-4H3;2*1H/t15-,17-;;/m1../s1.
What are the key properties of 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride?
1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 487.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-6-thiophen-3-yl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 90232231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).