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

C38H35ClFN7O5 — CID 86298355

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)N2CCc3c(-c4ccc(C(=O)NCCN(C)C)cc4)cccc3C2C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1cccc(Cl)c1F
InChIInChI=1S/C38H35ClFN7O5/c1-22-33(43-44-47(22)31-9-5-8-30(39)32(31)40)37(50)46-20-18-28-27(23-10-12-24(13-11-23)35(48)41-19-21-45(2)3)6-4-7-29(28)34(46)36(49)42-26-16-14-25(15-17-26)38(51)52/h4-17,34H,18-21H2,1-3H3,(H,41,48)(H,42,49)(H,51,52)
InChIKeyWHXXBNXPFFJZMV-UHFFFAOYSA-N
MW724.19 g/mol
LogP5.40
Rot. Bonds10

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

4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86298355) has the molecular formula C38H35ClFN7O5 and a molecular weight of 724.19 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86298355
Molecular FormulaC38H35ClFN7O5
Molecular Weight724.19 g/mol
Exact Mass723.24
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)N2CCc3c(-c4ccc(C(=O)NCCN(C)C)cc4)cccc3C2C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1cccc(Cl)c1F
InChIInChI=1S/C38H35ClFN7O5/c1-22-33(43-44-47(22)31-9-5-8-30(39)32(31)40)37(50)46-20-18-28-27(23-10-12-24(13-11-23)35(48)41-19-21-45(2)3)6-4-7-29(28)34(46)36(49)42-26-16-14-25(15-17-26)38(51)52/h4-17,34H,18-21H2,1-3H3,(H,41,48)(H,42,49)(H,51,52)
InChIKeyWHXXBNXPFFJZMV-UHFFFAOYSA-N
XLogP5.40
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.19
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-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-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86298355) is 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-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-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is Cc1c(C(=O)N2CCc3c(-c4ccc(C(=O)NCCN(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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is WHXXBNXPFFJZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN7O5/c1-22-33(43-44-47(22)31-9-5-8-30(39)32(31)40)37(50)46-20-18-28-27(23-10-12-24(13-11-23)35(48)41-19-21-45(2)3)6-4-7-29(28)34(46)36(49)42-26-16-14-25(15-17-26)38(51)52/h4-17,34H,18-21H2,1-3H3,(H,41,48)(H,42,49)(H,51,52).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 724.19 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86298355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).