1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide

C23H28N6O6S — CID 126622228

About 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 126622228) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide
• PubChem CID: 126622228
• Molecular Formula: C23H28N6O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide
• SMILES: CC[C@@H]1CC(=O)N[C@@H]1COc1ncc(NS(=O)(=O)c2cnc[nH]2)c2cc(C(N)=O)c(OC(C)C)cc12
• InChI: InChI=1S/C23H28N6O6S/c1-4-13-5-20(30)28-18(13)10-34-23-15-7-19(35-12(2)3)16(22(24)31)6-14(15)17(8-26-23)29-36(32,33)21-9-25-11-27-21/h6-9,11-13,18,29H,4-5,10H2,1-3H3,(H2,24,31)(H,25,27)(H,28,30)/t13-,18-/m1/s1
• InChIKey: PCNDWRIDHJSVST-FZKQIMNGSA-N
• XLogP: 1.94
• TPSA: 178.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide?

The IUPAC name of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 126622228) is 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide.

What is the SMILES notation for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide?

The canonical SMILES for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide is CC[C@@H]1CC(=O)N[C@@H]1COc1ncc(NS(=O)(=O)c2cnc[nH]2)c2cc(C(N)=O)c(OC(C)C)cc12.

What is the InChIKey of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide?

The InChIKey is PCNDWRIDHJSVST-FZKQIMNGSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-4-13-5-20(30)28-18(13)10-34-23-15-7-19(35-12(2)3)16(22(24)31)6-14(15)17(8-26-23)29-36(32,33)21-9-25-11-27-21/h6-9,11-13,18,29H,4-5,10H2,1-3H3,(H2,24,31)(H,25,27)(H,28,30)/t13-,18-/m1/s1.

What are the key properties of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide?

1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 126622228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).