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

C27H26N4O4 — CID 163363851

IUPAC3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3ccc4c(c3)nnn4C)C2)cc1
InChIInChI=1S/C27H26N4O4/c1-30-25-11-8-18(14-24(25)28-29-30)23(15-26(32)33)22-5-3-4-19-16-31(13-12-21(19)22)27(34)17-6-9-20(35-2)10-7-17/h3-11,14,23H,12-13,15-16H2,1-2H3,(H,32,33)
InChIKeyRSEZMQOVXMXGET-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.78
Rot. Bonds6

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

3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 163363851) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID163363851
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3ccc4c(c3)nnn4C)C2)cc1
InChIInChI=1S/C27H26N4O4/c1-30-25-11-8-18(14-24(25)28-29-30)23(15-26(32)33)22-5-3-4-19-16-31(13-12-21(19)22)27(34)17-6-9-20(35-2)10-7-17/h3-11,14,23H,12-13,15-16H2,1-2H3,(H,32,33)
InChIKeyRSEZMQOVXMXGET-UHFFFAOYSA-N
XLogP3.78
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 163363851) is 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is COc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3ccc4c(c3)nnn4C)C2)cc1.
What is the InChIKey of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is RSEZMQOVXMXGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-30-25-11-8-18(14-24(25)28-29-30)23(15-26(32)33)22-5-3-4-19-16-31(13-12-21(19)22)27(34)17-6-9-20(35-2)10-7-17/h3-11,14,23H,12-13,15-16H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 163363851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).