methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

C20H22N4O2 — CID 135263918

IUPACmethyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)CNCC2)c1ccc2c(c1)nnn2C
InChIInChI=1S/C20H22N4O2/c1-24-19-6-5-15(10-18(19)22-23-24)17(11-20(25)26-2)14-4-3-13-7-8-21-12-16(13)9-14/h3-6,9-10,17,21H,7-8,11-12H2,1-2H3
InChIKeyZOMVCOGXAHTGOB-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.31
Rot. Bonds4

About methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate

methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (PubChem CID 135263918) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
PubChem CID135263918
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)CNCC2)c1ccc2c(c1)nnn2C
InChIInChI=1S/C20H22N4O2/c1-24-19-6-5-15(10-18(19)22-23-24)17(11-20(25)26-2)14-4-3-13-7-8-21-12-16(13)9-14/h3-6,9-10,17,21H,7-8,11-12H2,1-2H3
InChIKeyZOMVCOGXAHTGOB-UHFFFAOYSA-N
XLogP2.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The IUPAC name of methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate (CID 135263918) is methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate.
What is the SMILES notation for methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The canonical SMILES for methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is COC(=O)CC(c1ccc2c(c1)CNCC2)c1ccc2c(c1)nnn2C.
What is the InChIKey of methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
The InChIKey is ZOMVCOGXAHTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-24-19-6-5-15(10-18(19)22-23-24)17(11-20(25)26-2)14-4-3-13-7-8-21-12-16(13)9-14/h3-6,9-10,17,21H,7-8,11-12H2,1-2H3.
What are the key properties of methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate?
methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate has a molecular weight of 350.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate is sourced from PubChem (CID 135263918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).