methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

C32H24ClFN6O4 — CID 147140907

IUPACmethyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C32H24ClFN6O4/c1-44-32(43)20-10-8-19(9-11-20)14-28(41)30-24-5-2-4-22(21-15-35-18-36-16-21)23(24)12-13-39(30)31(42)26-17-40(38-37-26)27-7-3-6-25(33)29(27)34/h2-11,15-18,30H,12-14H2,1H3/t30-/m0/s1
InChIKeyBSCDXRCNEXIUQF-PMERELPUSA-N
MW611.03 g/mol
LogP4.85
Rot. Bonds7

About methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (PubChem CID 147140907) has the molecular formula C32H24ClFN6O4 and a molecular weight of 611.03 g/mol. Its IUPAC name is methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
PubChem CID147140907
Molecular FormulaC32H24ClFN6O4
Molecular Weight611.03 g/mol
Exact Mass610.15
IUPAC Namemethyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C32H24ClFN6O4/c1-44-32(43)20-10-8-19(9-11-20)14-28(41)30-24-5-2-4-22(21-15-35-18-36-16-21)23(24)12-13-39(30)31(42)26-17-40(38-37-26)27-7-3-6-25(33)29(27)34/h2-11,15-18,30H,12-14H2,1H3/t30-/m0/s1
InChIKeyBSCDXRCNEXIUQF-PMERELPUSA-N
XLogP4.85
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.03
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (CID 147140907) is methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?
The InChIKey is BSCDXRCNEXIUQF-PMERELPUSA-N. The full InChI is InChI=1S/C32H24ClFN6O4/c1-44-32(43)20-10-8-19(9-11-20)14-28(41)30-24-5-2-4-22(21-15-35-18-36-16-21)23(24)12-13-39(30)31(42)26-17-40(38-37-26)27-7-3-6-25(33)29(27)34/h2-11,15-18,30H,12-14H2,1H3/t30-/m0/s1.
What are the key properties of methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?
methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 611.03 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 147140907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).