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

C29H30N4O3 — CID 135264077

IUPAC3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4C)ccc21
InChIInChI=1S/C29H30N4O3/c1-4-33-26-13-12-24(19(3)28(26)30-31-33)25(15-27(34)35)21-10-11-23-18(2)16-32(17-22(23)14-21)29(36)20-8-6-5-7-9-20/h5-14,18,25H,4,15-17H2,1-3H3,(H,34,35)
InChIKeyWEQTYNPXSPMWGN-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.13
Rot. Bonds6

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

3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135264077) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135264077
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4C)ccc21
InChIInChI=1S/C29H30N4O3/c1-4-33-26-13-12-24(19(3)28(26)30-31-33)25(15-27(34)35)21-10-11-23-18(2)16-32(17-22(23)14-21)29(36)20-8-6-5-7-9-20/h5-14,18,25H,4,15-17H2,1-3H3,(H,34,35)
InChIKeyWEQTYNPXSPMWGN-UHFFFAOYSA-N
XLogP5.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 163808456
3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263834
3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263808
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142441353
(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135264094
3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263956
(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263941
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 158470365
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263845
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263970
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135264077) is 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4C)ccc21.
What is the InChIKey of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is WEQTYNPXSPMWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-4-33-26-13-12-24(19(3)28(26)30-31-33)25(15-27(34)35)21-10-11-23-18(2)16-32(17-22(23)14-21)29(36)20-8-6-5-7-9-20/h5-14,18,25H,4,15-17H2,1-3H3,(H,34,35).
What are the key properties of 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135264077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).