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

C27H45N5O3 — CID 155197319

IUPAC2-[(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
SMILESCCCC(O)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1C(C)COC[C@H]1C
InChIInChI=1S/C27H45N5O3/c1-7-8-25(33)23-9-24-22(11-29-23)27(5,6)17-32(24)26(34)14-30-12-18(2)28-10-21(30)13-31-19(3)15-35-16-20(31)4/h9,11,18-21,25,28,33H,7-8,10,12-17H2,1-6H3/t18?,19-,20?,21-,25?/m1/s1
InChIKeyAYELAEOXARRMOS-YJFJLPFRSA-N
MW487.69 g/mol
LogP2.31
Rot. Bonds7

About 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

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 (PubChem CID 155197319) has the molecular formula C27H45N5O3 and a molecular weight of 487.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155197319
Molecular FormulaC27H45N5O3
Molecular Weight487.69 g/mol
Exact Mass487.35
IUPAC Name2-[(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
SMILESCCCC(O)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1C(C)COC[C@H]1C
InChIInChI=1S/C27H45N5O3/c1-7-8-25(33)23-9-24-22(11-29-23)27(5,6)17-32(24)26(34)14-30-12-18(2)28-10-21(30)13-31-19(3)15-35-16-20(31)4/h9,11,18-21,25,28,33H,7-8,10,12-17H2,1-6H3/t18?,19-,20?,21-,25?/m1/s1
InChIKeyAYELAEOXARRMOS-YJFJLPFRSA-N
XLogP2.31
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[2-[(3,5-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethanone
CID 123580980
1-[6-(1-hydroxybutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-(3-methylpiperazin-1-yl)ethanone
CID 155197327
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone
CID 144607849
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-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(3-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118566523
1-[6-butyl-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 126505625
1-[6-[(R)-(2,4-difluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone;dihydrochloride
CID 90101925
4-amino-6-butyl-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 118169712
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[1-(3-fluorophenyl)ethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126759728
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-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200
1-(6-butyl-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl)-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 131989790

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(O)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1CC(C)NC[C@@H]1CN1C(C)COC[C@H]1C.
What is the InChIKey of 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?
The InChIKey is AYELAEOXARRMOS-YJFJLPFRSA-N. The full InChI is InChI=1S/C27H45N5O3/c1-7-8-25(33)23-9-24-22(11-29-23)27(5,6)17-32(24)26(34)14-30-12-18(2)28-10-21(30)13-31-19(3)15-35-16-20(31)4/h9,11,18-21,25,28,33H,7-8,10,12-17H2,1-6H3/t18?,19-,20?,21-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.69 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).