7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

C19H23N3O4 — CID 118413945

IUPAC7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C19H23N3O4/c1-3-4-12-8-17(23)22-15(12)10-26-19-13-9-16(25-2)14(18(20)24)7-11(13)5-6-21-19/h5-7,9,12,15H,3-4,8,10H2,1-2H3,(H2,20,24)(H,22,23)/t12-,15-/m1/s1
InChIKeyNOLFQBKTECYKHP-IUODEOHRSA-N
MW357.41 g/mol
LogP2.03
Rot. Bonds7

About 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 118413945) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID118413945
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C19H23N3O4/c1-3-4-12-8-17(23)22-15(12)10-26-19-13-9-16(25-2)14(18(20)24)7-11(13)5-6-21-19/h5-7,9,12,15H,3-4,8,10H2,1-2H3,(H2,20,24)(H,22,23)/t12-,15-/m1/s1
InChIKeyNOLFQBKTECYKHP-IUODEOHRSA-N
XLogP2.03
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (CID 118413945) is 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is NOLFQBKTECYKHP-IUODEOHRSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-4-12-8-17(23)22-15(12)10-26-19-13-9-16(25-2)14(18(20)24)7-11(13)5-6-21-19/h5-7,9,12,15H,3-4,8,10H2,1-2H3,(H2,20,24)(H,22,23)/t12-,15-/m1/s1.
What are the key properties of 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[[(2S,3R)-5-oxo-3-propylpyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 118413945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).