3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C31H34N4O3 — CID 142441353

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5CC)c4C)cc3C2)cc1
InChIInChI=1S/C31H34N4O3/c1-4-6-21-7-9-23(10-8-21)31(38)34-16-15-22-11-12-24(17-25(22)19-34)27(18-29(36)37)26-13-14-28-30(20(26)3)32-33-35(28)5-2/h7-14,17,27H,4-6,15-16,18-19H2,1-3H3,(H,36,37)
InChIKeyYXHKPUGVEPIADM-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.52
Rot. Bonds8

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 142441353) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID142441353
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5CC)c4C)cc3C2)cc1
InChIInChI=1S/C31H34N4O3/c1-4-6-21-7-9-23(10-8-21)31(38)34-16-15-22-11-12-24(17-25(22)19-34)27(18-29(36)37)26-13-14-28-30(20(26)3)32-33-35(28)5-2/h7-14,17,27H,4-6,15-16,18-19H2,1-3H3,(H,36,37)
InChIKeyYXHKPUGVEPIADM-UHFFFAOYSA-N
XLogP5.52
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
(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-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263834
(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-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263970
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263845
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 162609514
3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 157462033
3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263956

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 142441353) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5CC)c4C)cc3C2)cc1.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is YXHKPUGVEPIADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-4-6-21-7-9-23(10-8-21)31(38)34-16-15-22-11-12-24(17-25(22)19-34)27(18-29(36)37)26-13-14-28-30(20(26)3)32-33-35(28)5-2/h7-14,17,27H,4-6,15-16,18-19H2,1-3H3,(H,36,37).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 510.64 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 142441353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).