1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide

C18H22N2O4 — CID 166972445

IUPAC1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC3CCCO3)nccc2cc1C(N)=O
InChIInChI=1S/C18H22N2O4/c1-11(2)24-16-9-14-12(8-15(16)17(19)21)5-6-20-18(14)23-10-13-4-3-7-22-13/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H2,19,21)
InChIKeyQYELFTUQGKQHGW-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.68
Rot. Bonds6

About 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide

1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 166972445) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID166972445
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC3CCCO3)nccc2cc1C(N)=O
InChIInChI=1S/C18H22N2O4/c1-11(2)24-16-9-14-12(8-15(16)17(19)21)5-6-20-18(14)23-10-13-4-3-7-22-13/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H2,19,21)
InChIKeyQYELFTUQGKQHGW-UHFFFAOYSA-N
XLogP2.68
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460860
1-[[(1S)-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139298140
1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yloxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 144937044
1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134490785
1-[[(2R)-2-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414316
1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214219
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 166972479
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-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 166972445) is 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OCC3CCCO3)nccc2cc1C(N)=O.
What is the InChIKey of 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is QYELFTUQGKQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(2)24-16-9-14-12(8-15(16)17(19)21)5-6-20-18(14)23-10-13-4-3-7-22-13/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3,(H2,19,21).
What are the key properties of 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166972445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).