1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride

C17H27Cl2N5O2 — CID 90232083

IUPAC1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nnc(Cl)cc21.Cl
InChIInChI=1S/C17H26ClN5O2.ClH/c1-11-7-22(12(6-19-11)9-25-4)8-15(24)23-10-17(2,3)16-13(23)5-14(18)20-21-16;/h5,11-12,19H,6-10H2,1-4H3;1H/t11-,12-;/m1./s1
InChIKeyAUZHITAHPJVHEB-MNMPKAIFSA-N
MW404.34 g/mol
LogP1.48
Rot. Bonds4

About 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride

1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 90232083) has the molecular formula C17H27Cl2N5O2 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
PubChem CID90232083
Molecular FormulaC17H27Cl2N5O2
Molecular Weight404.34 g/mol
Exact Mass403.15
IUPAC Name1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nnc(Cl)cc21.Cl
InChIInChI=1S/C17H26ClN5O2.ClH/c1-11-7-22(12(6-19-11)9-25-4)8-15(24)23-10-17(2,3)16-13(23)5-14(18)20-21-16;/h5,11-12,19H,6-10H2,1-4H3;1H/t11-,12-;/m1./s1
InChIKeyAUZHITAHPJVHEB-MNMPKAIFSA-N
XLogP1.48
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-(5-methoxy-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 71472250
1-(5-methoxy-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 158888959
1-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 90232184
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfonamide;dihydrochloride
CID 90232423
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfonamide;hydrochloride
CID 71472252
1-[6-(2,6-dimethylphenoxy)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride
CID 90232227
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
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-N,N,3,3-tetramethyl-2H-indole-6-sulfinamide
CID 155417788
2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]-1-[6-[(3-methoxyphenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 90251756
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 155417826
2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 90136600
1-[[(2R)-1-[2-[3-(1,1-difluorobutyl)-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4,4-dimethylpyrrolidin-2-one
CID 155364136

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride (CID 90232083) is 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nnc(Cl)cc21.Cl.
What is the InChIKey of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
The InChIKey is AUZHITAHPJVHEB-MNMPKAIFSA-N. The full InChI is InChI=1S/C17H26ClN5O2.ClH/c1-11-7-22(12(6-19-11)9-25-4)8-15(24)23-10-17(2,3)16-13(23)5-14(18)20-21-16;/h5,11-12,19H,6-10H2,1-4H3;1H/t11-,12-;/m1./s1.
What are the key properties of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride?
1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 404.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 90232083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).