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

C33H38N4O3 — CID 142441352

IUPACethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCCCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)OCC)c4ccc5c(nnn5CC)c4C)cc3C2)cc1
InChIInChI=1S/C33H38N4O3/c1-5-8-23-9-11-25(12-10-23)33(39)36-18-17-24-13-14-26(19-27(24)21-36)29(20-31(38)40-7-3)28-15-16-30-32(22(28)4)34-35-37(30)6-2/h9-16,19,29H,5-8,17-18,20-21H2,1-4H3
InChIKeyCQSXMGAKDYCTQN-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.00
Rot. Bonds9

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

ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (PubChem CID 142441352) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
PubChem CID142441352
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Nameethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCCCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)OCC)c4ccc5c(nnn5CC)c4C)cc3C2)cc1
InChIInChI=1S/C33H38N4O3/c1-5-8-23-9-11-25(12-10-23)33(39)36-18-17-24-13-14-26(19-27(24)21-36)29(20-31(38)40-7-3)28-15-16-30-32(22(28)4)34-35-37(30)6-2/h9-16,19,29H,5-8,17-18,20-21H2,1-4H3
InChIKeyCQSXMGAKDYCTQN-UHFFFAOYSA-N
XLogP6.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142441353
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
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
(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
(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
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
(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263941
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
methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;methyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate;oxolane
CID 163802540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The IUPAC name of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (CID 142441352) is ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.
What is the SMILES notation for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The canonical SMILES for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is CCCc1ccc(C(=O)N2CCc3ccc(C(CC(=O)OCC)c4ccc5c(nnn5CC)c4C)cc3C2)cc1.
What is the InChIKey of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The InChIKey is CQSXMGAKDYCTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-5-8-23-9-11-25(12-10-23)33(39)36-18-17-24-13-14-26(19-27(24)21-36)29(20-31(38)40-7-3)28-15-16-30-32(22(28)4)34-35-37(30)6-2/h9-16,19,29H,5-8,17-18,20-21H2,1-4H3.
What are the key properties of ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate has a molecular weight of 538.69 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is sourced from PubChem (CID 142441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).