N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C20H21N5O3 — CID 135342672

About N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342672) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 135342672
• Molecular Formula: C20H21N5O3
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.16
• IUPAC Name: N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CC(C)[C@@H]1COC(=O)N1c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
• InChI: InChI=1S/C20H21N5O3/c1-10(2)17-9-28-20(27)25(17)13-3-11-5-18(23-8-15(11)16(22)6-13)24-19(26)14-4-12(14)7-21/h3,5-6,8,10,12,14,17H,4,9,22H2,1-2H3,(H,23,24,26)/t12?,14?,17-/m0/s1
• InChIKey: SSEQDKDHSYANTE-AJUCZRQESA-N
• XLogP: 2.90
• TPSA: 121.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342672) is N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CC(C)[C@@H]1COC(=O)N1c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1.

What is the InChIKey of N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is SSEQDKDHSYANTE-AJUCZRQESA-N. The full InChI is InChI=1S/C20H21N5O3/c1-10(2)17-9-28-20(27)25(17)13-3-11-5-18(23-8-15(11)16(22)6-13)24-19(26)14-4-12(14)7-21/h3,5-6,8,10,12,14,17H,4,9,22H2,1-2H3,(H,23,24,26)/t12?,14?,17-/m0/s1.

What are the key properties of N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).