(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide

C20H18ClN3O — CID 166803737

IUPAC(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2c(Cl)nccc12)[C@H]1CNCC1c1ccccc1
InChIInChI=1S/C20H18ClN3O/c21-19-15-7-4-8-18(14(15)9-10-23-19)24-20(25)17-12-22-11-16(17)13-5-2-1-3-6-13/h1-10,16-17,22H,11-12H2,(H,24,25)/t16?,17-/m0/s1
InChIKeyJTEYSJFVESFBCN-DJNXLDHESA-N
MW351.84 g/mol
LogP3.83
Rot. Bonds3

About (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide

(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide (PubChem CID 166803737) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide
PubChem CID166803737
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2c(Cl)nccc12)[C@H]1CNCC1c1ccccc1
InChIInChI=1S/C20H18ClN3O/c21-19-15-7-4-8-18(14(15)9-10-23-19)24-20(25)17-12-22-11-16(17)13-5-2-1-3-6-13/h1-10,16-17,22H,11-12H2,(H,24,25)/t16?,17-/m0/s1
InChIKeyJTEYSJFVESFBCN-DJNXLDHESA-N
XLogP3.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide (CID 166803737) is (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide is O=C(Nc1cccc2c(Cl)nccc12)[C@H]1CNCC1c1ccccc1.
What is the InChIKey of (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is JTEYSJFVESFBCN-DJNXLDHESA-N. The full InChI is InChI=1S/C20H18ClN3O/c21-19-15-7-4-8-18(14(15)9-10-23-19)24-20(25)17-12-22-11-16(17)13-5-2-1-3-6-13/h1-10,16-17,22H,11-12H2,(H,24,25)/t16?,17-/m0/s1.
What are the key properties of (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide?
(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 351.84 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166803737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).