3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid

C30H26ClN5O3 — CID 70120783

IUPAC3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid
SMILESN#Cc1ccc(Cn2cncc2C(C(N)=O)(C(=O)O)C2Cc3ccccc3CN2Cc2ccccc2Cl)cc1
InChIInChI=1S/C30H26ClN5O3/c31-25-8-4-3-7-24(25)18-35-17-23-6-2-1-5-22(23)13-26(35)30(28(33)37,29(38)39)27-15-34-19-36(27)16-21-11-9-20(14-32)10-12-21/h1-12,15,19,26H,13,16-18H2,(H2,33,37)(H,38,39)
InChIKeyNBFMDIYKHYNEPI-UHFFFAOYSA-N
MW540.02 g/mol
LogP3.89
Rot. Bonds8

About 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid

3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid (PubChem CID 70120783) has the molecular formula C30H26ClN5O3 and a molecular weight of 540.02 g/mol. Its IUPAC name is 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid
PubChem CID70120783
Molecular FormulaC30H26ClN5O3
Molecular Weight540.02 g/mol
Exact Mass539.17
IUPAC Name3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid
SMILESN#Cc1ccc(Cn2cncc2C(C(N)=O)(C(=O)O)C2Cc3ccccc3CN2Cc2ccccc2Cl)cc1
InChIInChI=1S/C30H26ClN5O3/c31-25-8-4-3-7-24(25)18-35-17-23-6-2-1-5-22(23)13-26(35)30(28(33)37,29(38)39)27-15-34-19-36(27)16-21-11-9-20(14-32)10-12-21/h1-12,15,19,26H,13,16-18H2,(H2,33,37)(H,38,39)
InChIKeyNBFMDIYKHYNEPI-UHFFFAOYSA-N
XLogP3.89
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid (CID 70120783) is 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid is N#Cc1ccc(Cn2cncc2C(C(N)=O)(C(=O)O)C2Cc3ccccc3CN2Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid?
The InChIKey is NBFMDIYKHYNEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O3/c31-25-8-4-3-7-24(25)18-35-17-23-6-2-1-5-22(23)13-26(35)30(28(33)37,29(38)39)27-15-34-19-36(27)16-21-11-9-20(14-32)10-12-21/h1-12,15,19,26H,13,16-18H2,(H2,33,37)(H,38,39).
What are the key properties of 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid?
3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid has a molecular weight of 540.02 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 70120783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).