7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide

C17H17N3O4 — CID 118414128

IUPAC7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O
InChIInChI=1S/C17H17N3O4/c1-23-14-6-9-8(4-12(14)15(18)21)2-3-19-17(9)24-7-13-10-5-11(10)16(22)20-13/h2-4,6,10-11,13H,5,7H2,1H3,(H2,18,21)(H,20,22)/t10-,11+,13+/m0/s1
InChIKeyIBGVSCFSCZLCQV-DMDPSCGWSA-N
MW327.34 g/mol
LogP0.86
Rot. Bonds5

About 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide

7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 118414128) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID118414128
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O
InChIInChI=1S/C17H17N3O4/c1-23-14-6-9-8(4-12(14)15(18)21)2-3-19-17(9)24-7-13-10-5-11(10)16(22)20-13/h2-4,6,10-11,13H,5,7H2,1H3,(H2,18,21)(H,20,22)/t10-,11+,13+/m0/s1
InChIKeyIBGVSCFSCZLCQV-DMDPSCGWSA-N
XLogP0.86
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide (CID 118414128) is 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide is COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O.
What is the InChIKey of 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is IBGVSCFSCZLCQV-DMDPSCGWSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-14-6-9-8(4-12(14)15(18)21)2-3-19-17(9)24-7-13-10-5-11(10)16(22)20-13/h2-4,6,10-11,13H,5,7H2,1H3,(H2,18,21)(H,20,22)/t10-,11+,13+/m0/s1.
What are the key properties of 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide?
7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[[(1S,2S,5R)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 118414128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).