4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid

C38H33ClFN7O4 — CID 121306863

IUPAC4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESC=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N1CC(C)(C)c2c(-c3ccc(C(=O)NC)cc3)cccc2C1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C38H33ClFN7O4/c1-22(8-17-28-31(47-21-42-44-45-47)19-18-30(39)33(28)40)46-20-38(2,3)32-27(23-9-11-24(12-10-23)35(48)41-4)6-5-7-29(32)34(46)36(49)43-26-15-13-25(14-16-26)37(50)51/h5-19,21,34H,1,20H2,2-4H3,(H,41,48)(H,43,49)(H,50,51)/b17-8+
InChIKeyLJLJDUCUHSXWMJ-CAOOACKPSA-N
MW706.18 g/mol
LogP6.68
Rot. Bonds9

About 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121306863) has the molecular formula C38H33ClFN7O4 and a molecular weight of 706.18 g/mol. Its IUPAC name is 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121306863
Molecular FormulaC38H33ClFN7O4
Molecular Weight706.18 g/mol
Exact Mass705.23
IUPAC Name4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid
SMILESC=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N1CC(C)(C)c2c(-c3ccc(C(=O)NC)cc3)cccc2C1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C38H33ClFN7O4/c1-22(8-17-28-31(47-21-42-44-45-47)19-18-30(39)33(28)40)46-20-38(2,3)32-27(23-9-11-24(12-10-23)35(48)41-4)6-5-7-29(32)34(46)36(49)43-26-15-13-25(14-16-26)37(50)51/h5-19,21,34H,1,20H2,2-4H3,(H,41,48)(H,43,49)(H,50,51)/b17-8+
InChIKeyLJLJDUCUHSXWMJ-CAOOACKPSA-N
XLogP6.68
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.18
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid (CID 121306863) is 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is C=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N1CC(C)(C)c2c(-c3ccc(C(=O)NC)cc3)cccc2C1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is LJLJDUCUHSXWMJ-CAOOACKPSA-N. The full InChI is InChI=1S/C38H33ClFN7O4/c1-22(8-17-28-31(47-21-42-44-45-47)19-18-30(39)33(28)40)46-20-38(2,3)32-27(23-9-11-24(12-10-23)35(48)41-4)6-5-7-29(32)34(46)36(49)43-26-15-13-25(14-16-26)37(50)51/h5-19,21,34H,1,20H2,2-4H3,(H,41,48)(H,43,49)(H,50,51)/b17-8+.
What are the key properties of 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 706.18 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3E)-4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]buta-1,3-dien-2-yl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121306863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).