1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

C20H32N4O2 — CID 155197327

IUPAC1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCCCC(O)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CCNC(C)C1
InChIInChI=1S/C20H32N4O2/c1-5-6-18(25)16-9-17-15(10-22-16)20(3,4)13-24(17)19(26)12-23-8-7-21-14(2)11-23/h9-10,14,18,21,25H,5-8,11-13H2,1-4H3
InChIKeyJXSWLRFKYWBKLA-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.83
Rot. Bonds5

About 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone

1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (PubChem CID 155197327) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
PubChem CID155197327
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
SMILESCCCC(O)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CCNC(C)C1
InChIInChI=1S/C20H32N4O2/c1-5-6-18(25)16-9-17-15(10-22-16)20(3,4)13-24(17)19(26)12-23-8-7-21-14(2)11-23/h9-10,14,18,21,25H,5-8,11-13H2,1-4H3
InChIKeyJXSWLRFKYWBKLA-UHFFFAOYSA-N
XLogP1.83
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-fluoropropan-2-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417797
1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197292
1-(6-cyclopropylsulfonyl-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 118434104
1-[6-(1,1-difluoro-3-methylbutyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155417770
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
6-butyl-3,3-dimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,4-dihydropyrrolo[3,2-b]pyridin-5-one
CID 126541637
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-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 155417822
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-[3,3-dimethyl-6-(3-methylbutyl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-methoxy-2,5-dimethylpiperazin-1-yl]ethanone
CID 154237404
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone (CID 155197327) is 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is CCCC(O)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CCNC(C)C1.
What is the InChIKey of 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is JXSWLRFKYWBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-5-6-18(25)16-9-17-15(10-22-16)20(3,4)13-24(17)19(26)12-23-8-7-21-14(2)11-23/h9-10,14,18,21,25H,5-8,11-13H2,1-4H3.
What are the key properties of 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone?
1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 360.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155197327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).