4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C18H20BrN3O4 — CID 126622165

IUPAC4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O
InChIInChI=1S/C18H20BrN3O4/c1-9(2)26-15-6-12-11(5-13(15)17(20)24)14(19)7-21-18(12)25-8-10-3-4-16(23)22-10/h5-7,9-10H,3-4,8H2,1-2H3,(H2,20,24)(H,22,23)/t10-/m0/s1
InChIKeyZPJNCYCMWBENES-JTQLQIEISA-N
MW422.28 g/mol
LogP2.54
Rot. Bonds6

About 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 126622165) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID126622165
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O
InChIInChI=1S/C18H20BrN3O4/c1-9(2)26-15-6-12-11(5-13(15)17(20)24)14(19)7-21-18(12)25-8-10-3-4-16(23)22-10/h5-7,9-10H,3-4,8H2,1-2H3,(H2,20,24)(H,22,23)/t10-/m0/s1
InChIKeyZPJNCYCMWBENES-JTQLQIEISA-N
XLogP2.54
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 164787204
5-methoxy-3-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-1,2-benzothiazole-6-carboxamide
CID 164809244
1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-imidazol-5-ylsulfonylamino)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 126622228
1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[2-(3-oxocyclobutyl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 170427374
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503
1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxy-4-(pyridin-3-ylsulfanylamino)isoquinoline-6-carboxamide
CID 166683144
1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414884
1-[[(2S,4S)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414742
4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile
CID 126622099
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 126622165) is 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(Br)c2cc1C(N)=O.
What is the InChIKey of 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is ZPJNCYCMWBENES-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20BrN3O4/c1-9(2)26-15-6-12-11(5-13(15)17(20)24)14(19)7-21-18(12)25-8-10-3-4-16(23)22-10/h5-7,9-10H,3-4,8H2,1-2H3,(H2,20,24)(H,22,23)/t10-/m0/s1.
What are the key properties of 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 422.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 126622165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).