7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile

C17H15N3O3 — CID 137394898

IUPAC7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile
SMILESCOc1cc2c(OC[C@@]34CC3CC(=O)N4)nccc2cc1C#N
InChIInChI=1S/C17H15N3O3/c1-22-14-6-13-10(4-11(14)8-18)2-3-19-16(13)23-9-17-7-12(17)5-15(21)20-17/h2-4,6,12H,5,7,9H2,1H3,(H,20,21)/t12?,17-/m0/s1
InChIKeyJHHSJWSALWDHEH-TYJDENFWSA-N
MW309.33 g/mol
LogP1.77
Rot. Bonds4

About 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile

7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile (PubChem CID 137394898) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile
PubChem CID137394898
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile
SMILESCOc1cc2c(OC[C@@]34CC3CC(=O)N4)nccc2cc1C#N
InChIInChI=1S/C17H15N3O3/c1-22-14-6-13-10(4-11(14)8-18)2-3-19-16(13)23-9-17-7-12(17)5-15(21)20-17/h2-4,6,12H,5,7,9H2,1H3,(H,20,21)/t12?,17-/m0/s1
InChIKeyJHHSJWSALWDHEH-TYJDENFWSA-N
XLogP1.77
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile with MolForge

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Related Compounds

7-methoxy-1-[[(5S)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carboxamide
CID 138502245
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 139472480
5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile
CID 145264168
1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
CID 126639429
7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
CID 138679890
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768
4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 146599023
1-[[(4S)-4-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 166972613
(4R,7S)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one
CID 140901323
(4R,7R)-7-fluoro-4-[(6-isocyano-7-methoxyisoquinolin-1-yl)oxymethyl]-5-azaspiro[2.4]heptan-6-one
CID 140901339

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile?
The IUPAC name of 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile (CID 137394898) is 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile.
What is the SMILES notation for 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile?
The canonical SMILES for 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile is COc1cc2c(OC[C@@]34CC3CC(=O)N4)nccc2cc1C#N.
What is the InChIKey of 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile?
The InChIKey is JHHSJWSALWDHEH-TYJDENFWSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-22-14-6-13-10(4-11(14)8-18)2-3-19-16(13)23-9-17-7-12(17)5-15(21)20-17/h2-4,6,12H,5,7,9H2,1H3,(H,20,21)/t12?,17-/m0/s1.
What are the key properties of 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile?
7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile is sourced from PubChem (CID 137394898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).