1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C20H23N3O4 — CID 134490809

IUPAC1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@]12CC[C@H]1C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C20H23N3O4/c1-3-20-6-4-14(20)18(25)23-16(20)10-27-19-12-9-15(26-2)13(17(21)24)8-11(12)5-7-22-19/h5,7-9,14,16H,3-4,6,10H2,1-2H3,(H2,21,24)(H,23,25)/t14-,16+,20-/m0/s1
InChIKeyBLBHGYXJXVGOOM-NBQZKYEYSA-N
MW369.42 g/mol
LogP2.03
Rot. Bonds6

About 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 134490809) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID134490809
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@]12CC[C@H]1C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C20H23N3O4/c1-3-20-6-4-14(20)18(25)23-16(20)10-27-19-12-9-15(26-2)13(17(21)24)8-11(12)5-7-22-19/h5,7-9,14,16H,3-4,6,10H2,1-2H3,(H2,21,24)(H,23,25)/t14-,16+,20-/m0/s1
InChIKeyBLBHGYXJXVGOOM-NBQZKYEYSA-N
XLogP2.03
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

1-[[(4R,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 126622186
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972613
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
7-methoxy-1-[[(1S,2S,5R)-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414309
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414016
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556
7-methoxy-1-[[(2S,3S,4S)-4-methoxy-3-methyl-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414586
1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
7-methoxy-1-[[(2S,4S)-4-(oxetan-3-yl)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414738
1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972491

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 134490809) is 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@]12CC[C@H]1C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is BLBHGYXJXVGOOM-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-20-6-4-14(20)18(25)23-16(20)10-27-19-12-9-15(26-2)13(17(21)24)8-11(12)5-7-22-19/h5,7-9,14,16H,3-4,6,10H2,1-2H3,(H2,21,24)(H,23,25)/t14-,16+,20-/m0/s1.
What are the key properties of 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,5R)-1-ethyl-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134490809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).