(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C32H36N4O3 — CID 135263941

IUPAC(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCc1cccc(CC)c1C(=O)N1CCc2ccc([C@H](CC(=O)O)c3ccc4c(nnn4CC)c3C)cc2C1
InChIInChI=1S/C32H36N4O3/c1-5-21-9-8-10-22(6-2)30(21)32(39)35-16-15-23-11-12-24(17-25(23)19-35)27(18-29(37)38)26-13-14-28-31(20(26)4)33-34-36(28)7-3/h8-14,17,27H,5-7,15-16,18-19H2,1-4H3,(H,37,38)/t27-/m0/s1
InChIKeyQNHXFMBEBHDXGI-MHZLTWQESA-N
MW524.67 g/mol
LogP5.69
Rot. Bonds8

About (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263941) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135263941
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCc1cccc(CC)c1C(=O)N1CCc2ccc([C@H](CC(=O)O)c3ccc4c(nnn4CC)c3C)cc2C1
InChIInChI=1S/C32H36N4O3/c1-5-21-9-8-10-22(6-2)30(21)32(39)35-16-15-23-11-12-24(17-25(23)19-35)27(18-29(37)38)26-13-14-28-31(20(26)4)33-34-36(28)7-3/h8-14,17,27H,5-7,15-16,18-19H2,1-4H3,(H,37,38)/t27-/m0/s1
InChIKeyQNHXFMBEBHDXGI-MHZLTWQESA-N
XLogP5.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.69
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
(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
(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
3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263834
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
(3R)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)propanoic acid
CID 135275792
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 142441384
methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135264026

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135263941) is (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCc1cccc(CC)c1C(=O)N1CCc2ccc([C@H](CC(=O)O)c3ccc4c(nnn4CC)c3C)cc2C1.
What is the InChIKey of (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is QNHXFMBEBHDXGI-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36N4O3/c1-5-21-9-8-10-22(6-2)30(21)32(39)35-16-15-23-11-12-24(17-25(23)19-35)27(18-29(37)38)26-13-14-28-31(20(26)4)33-34-36(28)7-3/h8-14,17,27H,5-7,15-16,18-19H2,1-4H3,(H,37,38)/t27-/m0/s1.
What are the key properties of (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 524.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).