tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate

C22H31BrN4O4 — CID 176562098

IUPACtert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate
SMILESCc1cn(C2COC(CN3CCN(C(=O)OC(C)(C)C)CC3)OC2)c2ncc(Br)cc12
InChIInChI=1S/C22H31BrN4O4/c1-15-11-27(20-18(15)9-16(23)10-24-20)17-13-29-19(30-14-17)12-25-5-7-26(8-6-25)21(28)31-22(2,3)4/h9-11,17,19H,5-8,12-14H2,1-4H3
InChIKeyLJBZFFFOXFWMAZ-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 176562098) has the molecular formula C22H31BrN4O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate
PubChem CID176562098
Molecular FormulaC22H31BrN4O4
Molecular Weight495.42 g/mol
Exact Mass494.15
IUPAC Nametert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate
SMILESCc1cn(C2COC(CN3CCN(C(=O)OC(C)(C)C)CC3)OC2)c2ncc(Br)cc12
InChIInChI=1S/C22H31BrN4O4/c1-15-11-27(20-18(15)9-16(23)10-24-20)17-13-29-19(30-14-17)12-25-5-7-26(8-6-25)21(28)31-22(2,3)4/h9-11,17,19H,5-8,12-14H2,1-4H3
InChIKeyLJBZFFFOXFWMAZ-UHFFFAOYSA-N
XLogP3.57
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate (CID 176562098) is tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate is Cc1cn(C2COC(CN3CCN(C(=O)OC(C)(C)C)CC3)OC2)c2ncc(Br)cc12.
What is the InChIKey of tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LJBZFFFOXFWMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN4O4/c1-15-11-27(20-18(15)9-16(23)10-24-20)17-13-29-19(30-14-17)12-25-5-7-26(8-6-25)21(28)31-22(2,3)4/h9-11,17,19H,5-8,12-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 495.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dioxan-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176562098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).