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

C23H38N4O2 — CID 154237404

IUPAC1-[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
SMILESCO[C@]1(C)CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CCC(C)C)cc21
InChIInChI=1S/C23H38N4O2/c1-16(2)8-9-18-10-20-19(11-24-18)22(4,5)15-27(20)21(28)13-26-12-17(3)25-14-23(26,6)29-7/h10-11,16-17,25H,8-9,12-15H2,1-7H3/t17-,23-/m1/s1
InChIKeyUXQMTGFEXCZIRM-UZUQRXQVSA-N
MW402.58 g/mol
LogP2.95
Rot. Bonds6

About 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

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 (PubChem CID 154237404) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID154237404
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-[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
SMILESCO[C@]1(C)CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CCC(C)C)cc21
InChIInChI=1S/C23H38N4O2/c1-16(2)8-9-18-10-20-19(11-24-18)22(4,5)15-27(20)21(28)13-26-12-17(3)25-14-23(26,6)29-7/h10-11,16-17,25H,8-9,12-15H2,1-7H3/t17-,23-/m1/s1
InChIKeyUXQMTGFEXCZIRM-UZUQRXQVSA-N
XLogP2.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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-[(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-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197327
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@]1(C)CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CCC(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is UXQMTGFEXCZIRM-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-16(2)8-9-18-10-20-19(11-24-18)22(4,5)15-27(20)21(28)13-26-12-17(3)25-14-23(26,6)29-7/h10-11,16-17,25H,8-9,12-15H2,1-7H3/t17-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 402.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154237404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).