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

C33H30N4O5 — CID 163363747

IUPAC3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2cccc(Oc4ccccc4)c2)C3)cc2nnn(C)c12
InChIInChI=1S/C33H30N4O5/c1-36-32-29(34-35-36)17-23(18-30(32)41-2)28(19-31(38)39)27-13-7-9-22-20-37(15-14-26(22)27)33(40)21-8-6-12-25(16-21)42-24-10-4-3-5-11-24/h3-13,16-18,28H,14-15,19-20H2,1-2H3,(H,38,39)
InChIKeyJJDPMYFPAMMNJA-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.57
Rot. Bonds8

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

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid (PubChem CID 163363747) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
PubChem CID163363747
Molecular FormulaC33H30N4O5
Molecular Weight562.63 g/mol
Exact Mass562.22
IUPAC Name3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2cccc(Oc4ccccc4)c2)C3)cc2nnn(C)c12
InChIInChI=1S/C33H30N4O5/c1-36-32-29(34-35-36)17-23(18-30(32)41-2)28(19-31(38)39)27-13-7-9-22-20-37(15-14-26(22)27)33(40)21-8-6-12-25(16-21)42-24-10-4-3-5-11-24/h3-13,16-18,28H,14-15,19-20H2,1-2H3,(H,38,39)
InChIKeyJJDPMYFPAMMNJA-UHFFFAOYSA-N
XLogP5.57
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
The IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid (CID 163363747) is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
The canonical SMILES for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid is COc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2cccc(Oc4ccccc4)c2)C3)cc2nnn(C)c12.
What is the InChIKey of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
The InChIKey is JJDPMYFPAMMNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-36-32-29(34-35-36)17-23(18-30(32)41-2)28(19-31(38)39)27-13-7-9-22-20-37(15-14-26(22)27)33(40)21-8-6-12-25(16-21)42-24-10-4-3-5-11-24/h3-13,16-18,28H,14-15,19-20H2,1-2H3,(H,38,39).
What are the key properties of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid?
3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid has a molecular weight of 562.63 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 163363747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).