3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid

C30H34N4O3 — CID 135275677

IUPAC3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid
SMILESCCN1NN(C)c2c1ccc(C(CC(=O)O)c1ccc3c(c1)CN(C(=O)c1ccccc1)C(C)C3)c2C
InChIInChI=1S/C30H34N4O3/c1-5-34-27-14-13-25(20(3)29(27)32(4)31-34)26(17-28(35)36)23-12-11-22-15-19(2)33(18-24(22)16-23)30(37)21-9-7-6-8-10-21/h6-14,16,19,26,31H,5,15,17-18H2,1-4H3,(H,35,36)
InChIKeyGCIQOJVKCYJXKL-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.88
Rot. Bonds6

About 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid

3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid (PubChem CID 135275677) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid
PubChem CID135275677
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid
SMILESCCN1NN(C)c2c1ccc(C(CC(=O)O)c1ccc3c(c1)CN(C(=O)c1ccccc1)C(C)C3)c2C
InChIInChI=1S/C30H34N4O3/c1-5-34-27-14-13-25(20(3)29(27)32(4)31-34)26(17-28(35)36)23-12-11-22-15-19(2)33(18-24(22)16-23)30(37)21-9-7-6-8-10-21/h6-14,16,19,26,31H,5,15,17-18H2,1-4H3,(H,35,36)
InChIKeyGCIQOJVKCYJXKL-UHFFFAOYSA-N
XLogP4.88
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid (CID 135275677) is 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid is CCN1NN(C)c2c1ccc(C(CC(=O)O)c1ccc3c(c1)CN(C(=O)c1ccccc1)C(C)C3)c2C.
What is the InChIKey of 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid?
The InChIKey is GCIQOJVKCYJXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-5-34-27-14-13-25(20(3)29(27)32(4)31-34)26(17-28(35)36)23-12-11-22-15-19(2)33(18-24(22)16-23)30(37)21-9-7-6-8-10-21/h6-14,16,19,26,31H,5,15,17-18H2,1-4H3,(H,35,36).
What are the key properties of 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid?
3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid has a molecular weight of 498.63 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135275677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).