4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C23H27FN4O4 — CID 164787263

About 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 164787263) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 164787263
• Molecular Formula: C23H27FN4O4
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.20
• IUPAC Name: 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC(C)(C)N)c2cc(C(N)=O)c(OC)cc12
• InChI: InChI=1S/C23H27FN4O4/c1-5-13-17(28-21(30)19(13)24)11-32-22-15-9-18(31-4)16(20(25)29)8-14(15)12(10-27-22)6-7-23(2,3)26/h8-10,13,17,19H,5,11,26H2,1-4H3,(H2,25,29)(H,28,30)/t13-,17+,19-/m0/s1
• InChIKey: IEFJOUHVIRKZJS-IRWQIABSSA-N
• XLogP: 1.67
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 164787263) is 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

What is the SMILES notation for 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC(C)(C)N)c2cc(C(N)=O)c(OC)cc12.

What is the InChIKey of 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is IEFJOUHVIRKZJS-IRWQIABSSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-5-13-17(28-21(30)19(13)24)11-32-22-15-9-18(31-4)16(20(25)29)8-14(15)12(10-27-22)6-7-23(2,3)26/h8-10,13,17,19H,5,11,26H2,1-4H3,(H2,25,29)(H,28,30)/t13-,17+,19-/m0/s1.

What are the key properties of 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 164787263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).