[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate

C20H20BrN5O3 — CID 66876228

IUPAC[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate
SMILESCC1c2cccc(OC(=O)N(C)C)c2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C20H20BrN5O3/c1-12-14-5-4-6-17(29-20(28)24(2)3)15(14)7-8-25(12)19(27)16-9-18-22-10-13(21)11-26(18)23-16/h4-6,9-12H,7-8H2,1-3H3
InChIKeyKKZOFXLYKPOYFJ-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.31
Rot. Bonds2

About [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate

[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate (PubChem CID 66876228) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate
PubChem CID66876228
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate
SMILESCC1c2cccc(OC(=O)N(C)C)c2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C20H20BrN5O3/c1-12-14-5-4-6-17(29-20(28)24(2)3)15(14)7-8-25(12)19(27)16-9-18-22-10-13(21)11-26(18)23-16/h4-6,9-12H,7-8H2,1-3H3
InChIKeyKKZOFXLYKPOYFJ-UHFFFAOYSA-N
XLogP3.31
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate (CID 66876228) is [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate is CC1c2cccc(OC(=O)N(C)C)c2CCN1C(=O)c1cc2ncc(Br)cn2n1.
What is the InChIKey of [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate?
The InChIKey is KKZOFXLYKPOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-12-14-5-4-6-17(29-20(28)24(2)3)15(14)7-8-25(12)19(27)16-9-18-22-10-13(21)11-26(18)23-16/h4-6,9-12H,7-8H2,1-3H3.
What are the key properties of [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate?
[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate has a molecular weight of 458.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 66876228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).