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

C18H17N5O3 — CID 140921526

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

cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921526) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 140921526
• Molecular Formula: C18H17N5O3
• Molecular Weight: 351.37 g/mol
• Exact Mass: 351.13
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: C[C@@H]1COC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
• InChI: InChI=1S/C18H17N5O3/c1-9-8-26-18(25)23(9)12-2-10-4-16(21-7-14(10)15(20)5-12)22-17(24)13-3-11(13)6-19/h2,4-5,7,9,11,13H,3,8,20H2,1H3,(H,21,22,24)/t9-,11-,13+/m1/s1
• InChIKey: ZTBXUVMQQSWDSG-XWIASGKRSA-N
• XLogP: 2.26
• TPSA: 121.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.37
LogP ≤ 5	2.26
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 cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921526) is cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

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

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

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

The InChIKey is ZTBXUVMQQSWDSG-XWIASGKRSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-9-8-26-18(25)23(9)12-2-10-4-16(21-7-14(10)15(20)5-12)22-17(24)13-3-11(13)6-19/h2,4-5,7,9,11,13H,3,8,20H2,1H3,(H,21,22,24)/t9-,11-,13+/m1/s1.

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

cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).