3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid

C34H31N3O4 — CID 21092426

IUPAC3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)C3NCCc4cc(C(CC(=O)O)c5ccccc5)ccc43)cc2o1
InChIInChI=1S/C34H31N3O4/c1-21-7-5-6-10-28(21)36-34-37-29-14-11-22(18-31(29)41-34)17-30(38)33-26-13-12-24(19-25(26)15-16-35-33)27(20-32(39)40)23-8-3-2-4-9-23/h2-14,18-19,27,33,35H,15-17,20H2,1H3,(H,36,37)(H,39,40)
InChIKeyOVBZKBCLTOLCGV-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.49
Rot. Bonds9

About 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid

3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid (PubChem CID 21092426) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid
PubChem CID21092426
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)C3NCCc4cc(C(CC(=O)O)c5ccccc5)ccc43)cc2o1
InChIInChI=1S/C34H31N3O4/c1-21-7-5-6-10-28(21)36-34-37-29-14-11-22(18-31(29)41-34)17-30(38)33-26-13-12-24(19-25(26)15-16-35-33)27(20-32(39)40)23-8-3-2-4-9-23/h2-14,18-19,27,33,35H,15-17,20H2,1H3,(H,36,37)(H,39,40)
InChIKeyOVBZKBCLTOLCGV-UHFFFAOYSA-N
XLogP6.49
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid (CID 21092426) is 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)C3NCCc4cc(C(CC(=O)O)c5ccccc5)ccc43)cc2o1.
What is the InChIKey of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid?
The InChIKey is OVBZKBCLTOLCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-21-7-5-6-10-28(21)36-34-37-29-14-11-22(18-31(29)41-34)17-30(38)33-26-13-12-24(19-25(26)15-16-35-33)27(20-32(39)40)23-8-3-2-4-9-23/h2-14,18-19,27,33,35H,15-17,20H2,1H3,(H,36,37)(H,39,40).
What are the key properties of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid?
3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid has a molecular weight of 545.64 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 21092426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).