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

C29H30N4O4 — CID 163363793

IUPAC3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1
InChIInChI=1S/C29H30N4O4/c1-4-18-8-10-19(11-9-18)29(36)33-13-12-22-20(17-33)6-5-7-23(22)24(16-27(34)35)21-14-25-28(26(15-21)37-3)32(2)31-30-25/h5-11,14-15,24H,4,12-13,16-17H2,1-3H3,(H,34,35)
InChIKeyPDZRGMQHRGFRBD-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.34
Rot. Bonds7

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

3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 163363793) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID163363793
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1
InChIInChI=1S/C29H30N4O4/c1-4-18-8-10-19(11-9-18)29(36)33-13-12-22-20(17-33)6-5-7-23(22)24(16-27(34)35)21-14-25-28(26(15-21)37-3)32(2)31-30-25/h5-11,14-15,24H,4,12-13,16-17H2,1-3H3,(H,34,35)
InChIKeyPDZRGMQHRGFRBD-UHFFFAOYSA-N
XLogP4.34
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 163363793) is 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is CCc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1.
What is the InChIKey of 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is PDZRGMQHRGFRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-4-18-8-10-19(11-9-18)29(36)33-13-12-22-20(17-33)6-5-7-23(22)24(16-27(34)35)21-14-25-28(26(15-21)37-3)32(2)31-30-25/h5-11,14-15,24H,4,12-13,16-17H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 498.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 163363793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).