4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile

C18H18BrN3O3 — CID 146599023

IUPAC4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
SMILESCC[C@@H]1CC(=O)N[C@@H]1COc1ncc(Br)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C18H18BrN3O3/c1-3-10-5-17(23)22-15(10)9-25-18-13-6-16(24-2)11(7-20)4-12(13)14(19)8-21-18/h4,6,8,10,15H,3,5,9H2,1-2H3,(H,22,23)/t10-,15-/m1/s1
InChIKeyFSKUNBUTOTTWPB-MEBBXXQBSA-N
MW404.26 g/mol
LogP3.17
Rot. Bonds5

About 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile

4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile (PubChem CID 146599023) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
PubChem CID146599023
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
SMILESCC[C@@H]1CC(=O)N[C@@H]1COc1ncc(Br)c2cc(C#N)c(OC)cc12
InChIInChI=1S/C18H18BrN3O3/c1-3-10-5-17(23)22-15(10)9-25-18-13-6-16(24-2)11(7-20)4-12(13)14(19)8-21-18/h4,6,8,10,15H,3,5,9H2,1-2H3,(H,22,23)/t10-,15-/m1/s1
InChIKeyFSKUNBUTOTTWPB-MEBBXXQBSA-N
XLogP3.17
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile?
The IUPAC name of 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile (CID 146599023) is 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile?
The canonical SMILES for 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile is CC[C@@H]1CC(=O)N[C@@H]1COc1ncc(Br)c2cc(C#N)c(OC)cc12.
What is the InChIKey of 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile?
The InChIKey is FSKUNBUTOTTWPB-MEBBXXQBSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-3-10-5-17(23)22-15(10)9-25-18-13-6-16(24-2)11(7-20)4-12(13)14(19)8-21-18/h4,6,8,10,15H,3,5,9H2,1-2H3,(H,22,23)/t10-,15-/m1/s1.
What are the key properties of 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile?
4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile has a molecular weight of 404.26 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 146599023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).