4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C37H33ClFN7O5 — CID 86295305

IUPAC4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C37H33ClFN7O5/c1-44(2)20-18-40-34(47)23-11-9-22(10-12-23)26-5-3-6-28-27(26)17-19-45(33(28)35(48)41-25-15-13-24(14-16-25)37(50)51)36(49)30-21-46(43-42-30)31-8-4-7-29(38)32(31)39/h3-16,21,33H,17-20H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)/t33-/m1/s1
InChIKeyQBESKCQOPGRWTA-MGBGTMOVSA-N
MW710.17 g/mol
LogP5.09
Rot. Bonds10

About 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86295305) has the molecular formula C37H33ClFN7O5 and a molecular weight of 710.17 g/mol. Its IUPAC name is 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86295305
Molecular FormulaC37H33ClFN7O5
Molecular Weight710.17 g/mol
Exact Mass709.22
IUPAC Name4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C37H33ClFN7O5/c1-44(2)20-18-40-34(47)23-11-9-22(10-12-23)26-5-3-6-28-27(26)17-19-45(33(28)35(48)41-25-15-13-24(14-16-25)37(50)51)36(49)30-21-46(43-42-30)31-8-4-7-29(38)32(31)39/h3-16,21,33H,17-20H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)/t33-/m1/s1
InChIKeyQBESKCQOPGRWTA-MGBGTMOVSA-N
XLogP5.09
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.17
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]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-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86295305) is 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)[C@H]3C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is QBESKCQOPGRWTA-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H33ClFN7O5/c1-44(2)20-18-40-34(47)23-11-9-22(10-12-23)26-5-3-6-28-27(26)17-19-45(33(28)35(48)41-25-15-13-24(14-16-25)37(50)51)36(49)30-21-46(43-42-30)31-8-4-7-29(38)32(31)39/h3-16,21,33H,17-20H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)/t33-/m1/s1.
What are the key properties of 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 710.17 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86295305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).