1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C19H23N3O3 — CID 118414363

IUPAC1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@H]3C[C@H]4C[C@H]3CN4)nccc2cc1C(N)=O
InChIInChI=1S/C19H23N3O3/c1-10(2)24-17-8-14-11(6-15(17)18(20)23)3-4-21-19(14)25-16-7-13-5-12(16)9-22-13/h3-4,6,8,10,12-13,16,22H,5,7,9H2,1-2H3,(H2,20,23)/t12-,13+,16-/m0/s1
InChIKeyLOTYDGTXUKYUPZ-ZENOOKHLSA-N
MW341.41 g/mol
LogP2.25
Rot. Bonds5

About 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414363) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414363
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@H]3C[C@H]4C[C@H]3CN4)nccc2cc1C(N)=O
InChIInChI=1S/C19H23N3O3/c1-10(2)24-17-8-14-11(6-15(17)18(20)23)3-4-21-19(14)25-16-7-13-5-12(16)9-22-13/h3-4,6,8,10,12-13,16,22H,5,7,9H2,1-2H3,(H2,20,23)/t12-,13+,16-/m0/s1
InChIKeyLOTYDGTXUKYUPZ-ZENOOKHLSA-N
XLogP2.25
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414363) is 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(O[C@H]3C[C@H]4C[C@H]3CN4)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is LOTYDGTXUKYUPZ-ZENOOKHLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-10(2)24-17-8-14-11(6-15(17)18(20)23)3-4-21-19(14)25-16-7-13-5-12(16)9-22-13/h3-4,6,8,10,12-13,16,22H,5,7,9H2,1-2H3,(H2,20,23)/t12-,13+,16-/m0/s1.
What are the key properties of 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).