1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone

C25H34N4O — CID 90232134

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
SMILESCC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21
InChIInChI=1S/C25H34N4O/c1-5-21-13-26-18(2)15-28(21)16-24(30)29-17-25(3,4)22-14-27-20(12-23(22)29)11-19-9-7-6-8-10-19/h6-10,12,14,18,21,26H,5,11,13,15-17H2,1-4H3/t18-,21+/m1/s1
InChIKeyVYGBPSIWAWZGTG-NQIIRXRSSA-N
MW406.57 g/mol
LogP3.37
Rot. Bonds5

About 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232134) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
PubChem CID90232134
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
SMILESCC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21
InChIInChI=1S/C25H34N4O/c1-5-21-13-26-18(2)15-28(21)16-24(30)29-17-25(3,4)22-14-27-20(12-23(22)29)11-19-9-7-6-8-10-19/h6-10,12,14,18,21,26H,5,11,13,15-17H2,1-4H3/t18-,21+/m1/s1
InChIKeyVYGBPSIWAWZGTG-NQIIRXRSSA-N
XLogP3.37
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2-[(5R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 156857469
2-[(5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 144607801
2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 118378658
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 66575131
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane
CID 157084928
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 90126707
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-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 90145903
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone (CID 90232134) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone is CC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
The InChIKey is VYGBPSIWAWZGTG-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H34N4O/c1-5-21-13-26-18(2)15-28(21)16-24(30)29-17-25(3,4)22-14-27-20(12-23(22)29)11-19-9-7-6-8-10-19/h6-10,12,14,18,21,26H,5,11,13,15-17H2,1-4H3/t18-,21+/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone has a molecular weight of 406.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).