4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C36H30ClFN6O5 — CID 86298357

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)N2CCc3c(-c4ccc(C(=O)N(C)C)cc4)cccc3C2C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1cccc(Cl)c1F
InChIInChI=1S/C36H30ClFN6O5/c1-20-31(40-41-44(20)29-9-5-8-28(37)30(29)38)35(47)43-19-18-26-25(21-10-12-22(13-11-21)34(46)42(2)3)6-4-7-27(26)32(43)33(45)39-24-16-14-23(15-17-24)36(48)49/h4-17,32H,18-19H2,1-3H3,(H,39,45)(H,48,49)
InChIKeyUTWSISMNNOGZOP-UHFFFAOYSA-N
MW681.12 g/mol
LogP5.81
Rot. Bonds7

About 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86298357) has the molecular formula C36H30ClFN6O5 and a molecular weight of 681.12 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86298357
Molecular FormulaC36H30ClFN6O5
Molecular Weight681.12 g/mol
Exact Mass680.20
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)N2CCc3c(-c4ccc(C(=O)N(C)C)cc4)cccc3C2C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1cccc(Cl)c1F
InChIInChI=1S/C36H30ClFN6O5/c1-20-31(40-41-44(20)29-9-5-8-28(37)30(29)38)35(47)43-19-18-26-25(21-10-12-22(13-11-21)34(46)42(2)3)6-4-7-27(26)32(43)33(45)39-24-16-14-23(15-17-24)36(48)49/h4-17,32H,18-19H2,1-3H3,(H,39,45)(H,48,49)
InChIKeyUTWSISMNNOGZOP-UHFFFAOYSA-N
XLogP5.81
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86298357) is 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is Cc1c(C(=O)N2CCc3c(-c4ccc(C(=O)N(C)C)cc4)cccc3C2C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1cccc(Cl)c1F.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is UTWSISMNNOGZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClFN6O5/c1-20-31(40-41-44(20)29-9-5-8-28(37)30(29)38)35(47)43-19-18-26-25(21-10-12-22(13-11-21)34(46)42(2)3)6-4-7-27(26)32(43)33(45)39-24-16-14-23(15-17-24)36(48)49/h4-17,32H,18-19H2,1-3H3,(H,39,45)(H,48,49).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 681.12 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86298357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).