4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H32ClFN6O5 — CID 159774633

IUPAC4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCC(NC(=O)c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H32ClFN6O5/c1-40-15-12-22(13-16-40)37-32(44)25-5-2-4-24-23(25)14-17-41(31(24)29(43)18-20-8-10-21(11-9-20)34(46)47)33(45)27-19-42(39-38-27)28-7-3-6-26(35)30(28)36/h2-11,19,22,31H,12-18H2,1H3,(H,37,44)(H,46,47)
InChIKeyNGOPFTYKXPXCAW-UHFFFAOYSA-N
MW659.12 g/mol
LogP4.13
Rot. Bonds8

About 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 159774633) has the molecular formula C34H32ClFN6O5 and a molecular weight of 659.12 g/mol. Its IUPAC name is 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID159774633
Molecular FormulaC34H32ClFN6O5
Molecular Weight659.12 g/mol
Exact Mass658.21
IUPAC Name4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCC(NC(=O)c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H32ClFN6O5/c1-40-15-12-22(13-16-40)37-32(44)25-5-2-4-24-23(25)14-17-41(31(24)29(43)18-20-8-10-21(11-9-20)34(46)47)33(45)27-19-42(39-38-27)28-7-3-6-26(35)30(28)36/h2-11,19,22,31H,12-18H2,1H3,(H,37,44)(H,46,47)
InChIKeyNGOPFTYKXPXCAW-UHFFFAOYSA-N
XLogP4.13
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.12
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methyl-3-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 153119512
4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 159148894
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
tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
CID 147265050
6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 160573321
4-[2-[(1R)-2-[1-(3-chloro-2-fluorophenyl)imidazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 157165388
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(3-methoxyazetidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348960
4-[2-[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 158943921
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(6-ethoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348967
4-[2-[(1S)-2-[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 159497308
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-ethylbenzoic acid
CID 135389826
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 121348883

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 159774633) is 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CN1CCC(NC(=O)c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is NGOPFTYKXPXCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN6O5/c1-40-15-12-22(13-16-40)37-32(44)25-5-2-4-24-23(25)14-17-41(31(24)29(43)18-20-8-10-21(11-9-20)34(46)47)33(45)27-19-42(39-38-27)28-7-3-6-26(35)30(28)36/h2-11,19,22,31H,12-18H2,1H3,(H,37,44)(H,46,47).
What are the key properties of 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 659.12 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[(1-methylpiperidin-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159774633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).