1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

C19H21N3O5 — CID 134214185

IUPAC1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCCC3NC(=O)C4C(CO)C34)nccc2cc1C(N)=O
InChIInChI=1S/C19H21N3O5/c1-26-14-7-10-9(6-11(14)17(20)24)2-4-21-19(10)27-5-3-13-15-12(8-23)16(15)18(25)22-13/h2,4,6-7,12-13,15-16,23H,3,5,8H2,1H3,(H2,20,24)(H,22,25)
InChIKeyXWAOHMZVAVMLHZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.46
Rot. Bonds7

About 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 134214185) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID134214185
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCCC3NC(=O)C4C(CO)C34)nccc2cc1C(N)=O
InChIInChI=1S/C19H21N3O5/c1-26-14-7-10-9(6-11(14)17(20)24)2-4-21-19(10)27-5-3-13-15-12(8-23)16(15)18(25)22-13/h2,4,6-7,12-13,15-16,23H,3,5,8H2,1H3,(H2,20,24)(H,22,25)
InChIKeyXWAOHMZVAVMLHZ-UHFFFAOYSA-N
XLogP0.46
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (CID 134214185) is 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OCCC3NC(=O)C4C(CO)C34)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is XWAOHMZVAVMLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-14-7-10-9(6-11(14)17(20)24)2-4-21-19(10)27-5-3-13-15-12(8-23)16(15)18(25)22-13/h2,4,6-7,12-13,15-16,23H,3,5,8H2,1H3,(H2,20,24)(H,22,25).
What are the key properties of 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 371.39 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134214185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).