2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C27H24ClN3O4 — CID 71764579

IUPAC2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
InChIInChI=1S/C27H24ClN3O4/c28-20-11-12-21-22(13-14-29-23(21)17-20)30-15-16-35-27(34)25(32)24(18-7-3-1-4-8-18)31-26(33)19-9-5-2-6-10-19/h1-14,17,24-25,32H,15-16H2,(H,29,30)(H,31,33)/t24-,25+/m0/s1
InChIKeyCCRSSGWMZGHWRP-LOSJGSFVSA-N
MW489.96 g/mol
LogP4.38
Rot. Bonds9

About 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 71764579) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID71764579
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESO=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
InChIInChI=1S/C27H24ClN3O4/c28-20-11-12-21-22(13-14-29-23(21)17-20)30-15-16-35-27(34)25(32)24(18-7-3-1-4-8-18)31-26(33)19-9-5-2-6-10-19/h1-14,17,24-25,32H,15-16H2,(H,29,30)(H,31,33)/t24-,25+/m0/s1
InChIKeyCCRSSGWMZGHWRP-LOSJGSFVSA-N
XLogP4.38
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate 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 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 71764579) is 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCNc1ccnc2cc(Cl)ccc12)c1ccccc1.
What is the InChIKey of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is CCRSSGWMZGHWRP-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-20-11-12-21-22(13-14-29-23(21)17-20)30-15-16-35-27(34)25(32)24(18-7-3-1-4-8-18)31-26(33)19-9-5-2-6-10-19/h1-14,17,24-25,32H,15-16H2,(H,29,30)(H,31,33)/t24-,25+/m0/s1.
What are the key properties of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 489.96 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 71764579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).