7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

C17H19N3O4 — CID 118414397

IUPAC7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1
InChIKeyWMLLUHFTFWNDCD-NSHDSACASA-N
MW329.36 g/mol
LogP1.39
Rot. Bonds6

About 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 118414397) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID118414397
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1
InChIKeyWMLLUHFTFWNDCD-NSHDSACASA-N
XLogP1.39
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (CID 118414397) is 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is WMLLUHFTFWNDCD-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1.
What are the key properties of 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 118414397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).