(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

C24H21Cl2FN2O4 — CID 167498321

About (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (PubChem CID 167498321) has the molecular formula C24H21Cl2FN2O4 and a molecular weight of 491.35 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
• PubChem CID: 167498321
• Molecular Formula: C24H21Cl2FN2O4
• Molecular Weight: 491.35 g/mol
• Exact Mass: 490.09
• IUPAC Name: (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
• SMILES: C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cnc(Cl)c2c1)C(=O)N1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H21Cl2FN2O4/c1-13(23(30)29-8-2-3-14(12-29)24(31)32)33-16-5-7-17-19(10-16)22(26)28-11-20(17)18-6-4-15(27)9-21(18)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,31,32)/t13-,14+/m1/s1
• InChIKey: BOZQNMCSYCSBIR-KGLIPLIRSA-N
• XLogP: 5.44
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.35
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (CID 167498321) is (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cnc(Cl)c2c1)C(=O)N1CCC[C@H](C(=O)O)C1.

What is the InChIKey of (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

The InChIKey is BOZQNMCSYCSBIR-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O4/c1-13(23(30)29-8-2-3-14(12-29)24(31)32)33-16-5-7-17-19(10-16)22(26)28-11-20(17)18-6-4-15(27)9-21(18)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,31,32)/t13-,14+/m1/s1.

What are the key properties of (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?

(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid has a molecular weight of 491.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167498321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).