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

C19H30N4O — CID 90136600

IUPAC2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone
SMILESCC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(C)cc21
InChIInChI=1S/C19H30N4O/c1-6-15-8-20-14(3)10-22(15)11-18(24)23-12-19(4,5)16-9-21-13(2)7-17(16)23/h7,9,14-15,20H,6,8,10-12H2,1-5H3/t14-,15+/m1/s1
InChIKeyUZTBRVUKJJPSSA-CABCVRRESA-N
MW330.48 g/mol
LogP2.09
Rot. Bonds3

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

2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone (PubChem CID 90136600) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone
PubChem CID90136600
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone
SMILESCC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(C)cc21
InChIInChI=1S/C19H30N4O/c1-6-15-8-20-14(3)10-22(15)11-18(24)23-12-19(4,5)16-9-21-13(2)7-17(16)23/h7,9,14-15,20H,6,8,10-12H2,1-5H3/t14-,15+/m1/s1
InChIKeyUZTBRVUKJJPSSA-CABCVRRESA-N
XLogP2.09
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone with MolForge

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Related Compounds

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
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-(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-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]ethanone
CID 162594369
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(2,5-dimethylpiperazin-1-yl)ethanone
CID 123532933
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
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-[(2R)-2-[[(3R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 155197319
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 155417826
1-[[(2R)-1-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 162619912
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone?
The IUPAC name of 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) is 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone?
The canonical SMILES for 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone is CC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(C)cc21.
What is the InChIKey of 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone?
The InChIKey is UZTBRVUKJJPSSA-CABCVRRESA-N. The full InChI is InChI=1S/C19H30N4O/c1-6-15-8-20-14(3)10-22(15)11-18(24)23-12-19(4,5)16-9-21-13(2)7-17(16)23/h7,9,14-15,20H,6,8,10-12H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone?
2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone has a molecular weight of 330.48 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-1-(3,3,6-trimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)ethanone is sourced from PubChem (CID 90136600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).