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

C34H33ClFN7O5 — CID 86295725

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H33ClFN7O5/c1-40(2)32(45)20-13-16-41(17-14-20)27-7-3-5-24-23(27)15-18-42(30(24)31(44)37-22-11-9-21(10-12-22)34(47)48)33(46)26-19-43(39-38-26)28-8-4-6-25(35)29(28)36/h3-12,19-20,30H,13-18H2,1-2H3,(H,37,44)(H,47,48)
InChIKeyMGKYNQMITPWKCX-UHFFFAOYSA-N
MW674.13 g/mol
LogP4.44
Rot. Bonds7

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

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295725) has the molecular formula C34H33ClFN7O5 and a molecular weight of 674.13 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295725
Molecular FormulaC34H33ClFN7O5
Molecular Weight674.13 g/mol
Exact Mass673.22
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H33ClFN7O5/c1-40(2)32(45)20-13-16-41(17-14-20)27-7-3-5-24-23(27)15-18-42(30(24)31(44)37-22-11-9-21(10-12-22)34(47)48)33(46)26-19-43(39-38-26)28-8-4-6-25(35)29(28)36/h3-12,19-20,30H,13-18H2,1-2H3,(H,37,44)(H,47,48)
InChIKeyMGKYNQMITPWKCX-UHFFFAOYSA-N
XLogP4.44
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.13
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-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)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295725) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)C(=O)C1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is MGKYNQMITPWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN7O5/c1-40(2)32(45)20-13-16-41(17-14-20)27-7-3-5-24-23(27)15-18-42(30(24)31(44)37-22-11-9-21(10-12-22)34(47)48)33(46)26-19-43(39-38-26)28-8-4-6-25(35)29(28)36/h3-12,19-20,30H,13-18H2,1-2H3,(H,37,44)(H,47,48).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 674.13 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).