methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C18H17BrN4O3S — CID 166337465

IUPACmethyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2cc(Br)ccc2CCN1Cc1cc(=O)n2nc(C)sc2n1
InChIInChI=1S/C18H17BrN4O3S/c1-10-21-23-15(24)8-13(20-18(23)27-10)9-22-6-5-11-3-4-12(19)7-14(11)16(22)17(25)26-2/h3-4,7-8,16H,5-6,9H2,1-2H3
InChIKeyNTJQDKNYLPVABC-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.49
Rot. Bonds3

About methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 166337465) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID166337465
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Namemethyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2cc(Br)ccc2CCN1Cc1cc(=O)n2nc(C)sc2n1
InChIInChI=1S/C18H17BrN4O3S/c1-10-21-23-15(24)8-13(20-18(23)27-10)9-22-6-5-11-3-4-12(19)7-14(11)16(22)17(25)26-2/h3-4,7-8,16H,5-6,9H2,1-2H3
InChIKeyNTJQDKNYLPVABC-UHFFFAOYSA-N
XLogP2.49
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 166337465) is methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2cc(Br)ccc2CCN1Cc1cc(=O)n2nc(C)sc2n1.
What is the InChIKey of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is NTJQDKNYLPVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-10-21-23-15(24)8-13(20-18(23)27-10)9-22-6-5-11-3-4-12(19)7-14(11)16(22)17(25)26-2/h3-4,7-8,16H,5-6,9H2,1-2H3.
What are the key properties of methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 166337465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).