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

C26H27N5O4 — CID 135264026

IUPACmethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CN(C(=O)c3ccon3)CC4)ccc21
InChIInChI=1S/C26H27N5O4/c1-4-31-23-8-7-20(16(2)25(23)27-29-31)21(14-24(32)34-3)18-6-5-17-9-11-30(15-19(17)13-18)26(33)22-10-12-35-28-22/h5-8,10,12-13,21H,4,9,11,14-15H2,1-3H3
InChIKeyKRVHHYUJBIRCDQ-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.64
Rot. Bonds6

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

methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (PubChem CID 135264026) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
PubChem CID135264026
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Namemethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CN(C(=O)c3ccon3)CC4)ccc21
InChIInChI=1S/C26H27N5O4/c1-4-31-23-8-7-20(16(2)25(23)27-29-31)21(14-24(32)34-3)18-6-5-17-9-11-30(15-19(17)13-18)26(33)22-10-12-35-28-22/h5-8,10,12-13,21H,4,9,11,14-15H2,1-3H3
InChIKeyKRVHHYUJBIRCDQ-UHFFFAOYSA-N
XLogP3.64
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
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-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyrazine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;pyrazine-2-carboxylic acid
CID 161310999
(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
3,5-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-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
(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-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid
CID 163674580
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
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142441353

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The IUPAC name of 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) is methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.
What is the SMILES notation for methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The canonical SMILES for methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is CCn1nnc2c(C)c(C(CC(=O)OC)c3ccc4c(c3)CN(C(=O)c3ccon3)CC4)ccc21.
What is the InChIKey of methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The InChIKey is KRVHHYUJBIRCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-31-23-8-7-20(16(2)25(23)27-29-31)21(14-24(32)34-3)18-6-5-17-9-11-30(15-19(17)13-18)26(33)22-10-12-35-28-22/h5-8,10,12-13,21H,4,9,11,14-15H2,1-3H3.
What are the key properties of methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate has a molecular weight of 473.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is sourced from PubChem (CID 135264026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).