1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H21N3O3 — CID 166972491

IUPAC1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC[C@@H]4CC[C@@H]43)nccc2cc1C(N)=O
InChIInChI=1S/C18H21N3O3/c1-23-16-7-13-10(6-14(16)17(19)22)4-5-20-18(13)24-9-15-12-3-2-11(12)8-21-15/h4-7,11-12,15,21H,2-3,8-9H2,1H3,(H2,19,22)/t11-,12-,15+/m0/s1
InChIKeyCOUSJNDIMQJYQD-SLEUVZQESA-N
MW327.38 g/mol
LogP1.72
Rot. Bonds5

About 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 166972491) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID166972491
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@H]3NC[C@@H]4CC[C@@H]43)nccc2cc1C(N)=O
InChIInChI=1S/C18H21N3O3/c1-23-16-7-13-10(6-14(16)17(19)22)4-5-20-18(13)24-9-15-12-3-2-11(12)8-21-15/h4-7,11-12,15,21H,2-3,8-9H2,1H3,(H2,19,22)/t11-,12-,15+/m0/s1
InChIKeyCOUSJNDIMQJYQD-SLEUVZQESA-N
XLogP1.72
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 166972491) is 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OC[C@H]3NC[C@@H]4CC[C@@H]43)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is COUSJNDIMQJYQD-SLEUVZQESA-N. The full InChI is InChI=1S/C18H21N3O3/c1-23-16-7-13-10(6-14(16)17(19)22)4-5-20-18(13)24-9-15-12-3-2-11(12)8-21-15/h4-7,11-12,15,21H,2-3,8-9H2,1H3,(H2,19,22)/t11-,12-,15+/m0/s1.
What are the key properties of 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,5R)-3-azabicyclo[3.2.0]heptan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166972491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).