1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one

C21H22N4O2 — CID 161045935

IUPAC1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
SMILESCn1cc(-c2ccc3cnc(CC(=O)CN4C[C@@H]5C[C@H]4CO5)cc3c2)cn1
InChIInChI=1S/C21H22N4O2/c1-24-10-17(9-23-24)14-2-3-15-8-22-18(5-16(15)4-14)6-20(26)11-25-12-21-7-19(25)13-27-21/h2-5,8-10,19,21H,6-7,11-13H2,1H3/t19-,21-/m0/s1
InChIKeyUBMRKYKUJASIPU-FPOVZHCZSA-N
MW362.43 g/mol
LogP2.22
Rot. Bonds5

About 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one

1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one (PubChem CID 161045935) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
PubChem CID161045935
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
SMILESCn1cc(-c2ccc3cnc(CC(=O)CN4C[C@@H]5C[C@H]4CO5)cc3c2)cn1
InChIInChI=1S/C21H22N4O2/c1-24-10-17(9-23-24)14-2-3-15-8-22-18(5-16(15)4-14)6-20(26)11-25-12-21-7-19(25)13-27-21/h2-5,8-10,19,21H,6-7,11-13H2,1H3/t19-,21-/m0/s1
InChIKeyUBMRKYKUJASIPU-FPOVZHCZSA-N
XLogP2.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one (CID 161045935) is 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one is Cn1cc(-c2ccc3cnc(CC(=O)CN4C[C@@H]5C[C@H]4CO5)cc3c2)cn1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
The InChIKey is UBMRKYKUJASIPU-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-24-10-17(9-23-24)14-2-3-15-8-22-18(5-16(15)4-14)6-20(26)11-25-12-21-7-19(25)13-27-21/h2-5,8-10,19,21H,6-7,11-13H2,1H3/t19-,21-/m0/s1.
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one?
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one is sourced from PubChem (CID 161045935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).