(2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C26H26FN5O6 — CID 58290684

About (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide

(2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 58290684) has the molecular formula C26H26FN5O6 and a molecular weight of 523.52 g/mol. Its IUPAC name is (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
• PubChem CID: 58290684
• Molecular Formula: C26H26FN5O6
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.19
• IUPAC Name: (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
• SMILES: Nc1nccc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc12
• InChI: InChI=1S/C26H26FN5O6/c27-20-4-2-17(14-19(20)25(35)31-7-10-37-11-8-31)32-9-12-38-22(26(32)36)21(33)24(34)30-16-1-3-18-15(13-16)5-6-29-23(18)28/h1-6,13-14,21-22,33H,7-12H2,(H2,28,29)(H,30,34)/t21-,22-/m1/s1
• InChIKey: JPJSIWWTFCIZPM-FGZHOGPDSA-N
• XLogP: 1.16
• TPSA: 147.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The IUPAC name of (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 58290684) is (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The canonical SMILES for (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide is Nc1nccc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)ccc12.

What is the InChIKey of (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

The InChIKey is JPJSIWWTFCIZPM-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H26FN5O6/c27-20-4-2-17(14-19(20)25(35)31-7-10-37-11-8-31)32-9-12-38-22(26(32)36)21(33)24(34)30-16-1-3-18-15(13-16)5-6-29-23(18)28/h1-6,13-14,21-22,33H,7-12H2,(H2,28,29)(H,30,34)/t21-,22-/m1/s1.

What are the key properties of (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide?

(2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 523.52 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-aminoisoquinolin-6-yl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58290684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).