1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid

C28H29ClN4O5 — CID 171523748

IUPAC1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
SMILESCc1cc(N2CCc3c(C(=O)O)nn(-c4cccc(Cl)c4)c3C2=O)cc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H29ClN4O5/c1-16-12-20(13-17-15-31(10-8-21(16)17)27(37)38-28(2,3)4)32-11-9-22-23(26(35)36)30-33(24(22)25(32)34)19-7-5-6-18(29)14-19/h5-7,12-14H,8-11,15H2,1-4H3,(H,35,36)
InChIKeyFSVOUWBIZYEYFV-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.03
Rot. Bonds3

About 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid

1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid (PubChem CID 171523748) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
PubChem CID171523748
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
SMILESCc1cc(N2CCc3c(C(=O)O)nn(-c4cccc(Cl)c4)c3C2=O)cc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H29ClN4O5/c1-16-12-20(13-17-15-31(10-8-21(16)17)27(37)38-28(2,3)4)32-11-9-22-23(26(35)36)30-33(24(22)25(32)34)19-7-5-6-18(29)14-19/h5-7,12-14H,8-11,15H2,1-4H3,(H,35,36)
InChIKeyFSVOUWBIZYEYFV-UHFFFAOYSA-N
XLogP5.03
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid (CID 171523748) is 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid is Cc1cc(N2CCc3c(C(=O)O)nn(-c4cccc(Cl)c4)c3C2=O)cc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?
The InChIKey is FSVOUWBIZYEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-16-12-20(13-17-15-31(10-8-21(16)17)27(37)38-28(2,3)4)32-11-9-22-23(26(35)36)30-33(24(22)25(32)34)19-7-5-6-18(29)14-19/h5-7,12-14H,8-11,15H2,1-4H3,(H,35,36).
What are the key properties of 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?
1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid has a molecular weight of 537.02 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 171523748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).