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

C18H17BrN4O3 — CID 166337468

IUPACmethyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C18H17BrN4O3/c1-26-18(25)15-7-11-2-3-13(19)6-12(11)9-22(15)10-14-8-17(24)23-16(21-14)4-5-20-23/h2-6,8,15,20H,7,9-10H2,1H3
InChIKeyMNTBFURRIANECS-UHFFFAOYSA-N
MW417.26 g/mol
LogP1.88
Rot. Bonds3

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

methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337468) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337468
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Namemethyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C18H17BrN4O3/c1-26-18(25)15-7-11-2-3-13(19)6-12(11)9-22(15)10-14-8-17(24)23-16(21-14)4-5-20-23/h2-6,8,15,20H,7,9-10H2,1H3
InChIKeyMNTBFURRIANECS-UHFFFAOYSA-N
XLogP1.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 155964035
methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166304941
2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195643
(3R)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124697051
(3S)-2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124697054
methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 155964036
methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337415
methyl 7-bromo-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337418
methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337430
methyl 7-bromo-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337442
methyl 7-bromo-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337448
methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 166337454

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337468) is methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]ccc2n1.
What is the InChIKey of methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is MNTBFURRIANECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-26-18(25)15-7-11-2-3-13(19)6-12(11)9-22(15)10-14-8-17(24)23-16(21-14)4-5-20-23/h2-6,8,15,20H,7,9-10H2,1H3.
What are the key properties of methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).