2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride

C30H44Cl2FN5O2 — CID 155407949

IUPAC2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
SMILESCC1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CC(C)O1.Cl.Cl
InChIInChI=1S/C30H42FN5O2.2ClH/c1-20-14-35(26(13-32-20)17-34-15-21(2)38-22(3)16-34)18-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23;;/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3;2*1H/t20-,21?,22?,26-;;/m1../s1
InChIKeyLJZIRCNDCJWGEI-QBOICSJTSA-N
MW596.62 g/mol
LogP4.05
Rot. Bonds6

About 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride

2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride (PubChem CID 155407949) has the molecular formula C30H44Cl2FN5O2 and a molecular weight of 596.62 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
PubChem CID155407949
Molecular FormulaC30H44Cl2FN5O2
Molecular Weight596.62 g/mol
Exact Mass595.29
IUPAC Name2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
SMILESCC1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CC(C)O1.Cl.Cl
InChIInChI=1S/C30H42FN5O2.2ClH/c1-20-14-35(26(13-32-20)17-34-15-21(2)38-22(3)16-34)18-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23;;/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3;2*1H/t20-,21?,22?,26-;;/m1../s1
InChIKeyLJZIRCNDCJWGEI-QBOICSJTSA-N
XLogP4.05
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride (CID 155407949) is 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride is CC1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)CC(C)O1.Cl.Cl.
What is the InChIKey of 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride?
The InChIKey is LJZIRCNDCJWGEI-QBOICSJTSA-N. The full InChI is InChI=1S/C30H42FN5O2.2ClH/c1-20-14-35(26(13-32-20)17-34-15-21(2)38-22(3)16-34)18-28(37)36-19-30(4,5)29-27(36)11-24(12-33-29)10-23-6-8-25(31)9-7-23;;/h6-9,11-12,20-22,26,32H,10,13-19H2,1-5H3;2*1H/t20-,21?,22?,26-;;/m1../s1.
What are the key properties of 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride?
2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride has a molecular weight of 596.62 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 155407949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).