1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one

C21H24N4O2 — CID 147321266

IUPAC1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one
SMILESC[C@@H]1COCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C21H24N4O2/c1-15-14-27-6-5-25(15)13-21(26)9-20-8-18-7-16(3-4-17(18)10-22-20)19-11-23-24(2)12-19/h3-4,7-8,10-12,15H,5-6,9,13-14H2,1-2H3/t15-/m1/s1
InChIKeyCZVQTWTZISTWKU-OAHLLOKOSA-N
MW364.45 g/mol
LogP2.47
Rot. Bonds5

About 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one

1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one (PubChem CID 147321266) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one
PubChem CID147321266
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one
SMILESC[C@@H]1COCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1
InChIInChI=1S/C21H24N4O2/c1-15-14-27-6-5-25(15)13-21(26)9-20-8-18-7-16(3-4-17(18)10-22-20)19-11-23-24(2)12-19/h3-4,7-8,10-12,15H,5-6,9,13-14H2,1-2H3/t15-/m1/s1
InChIKeyCZVQTWTZISTWKU-OAHLLOKOSA-N
XLogP2.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one (CID 147321266) is 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one is C[C@@H]1COCCN1CC(=O)Cc1cc2cc(-c3cnn(C)c3)ccc2cn1.
What is the InChIKey of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
The InChIKey is CZVQTWTZISTWKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-14-27-6-5-25(15)13-21(26)9-20-8-18-7-16(3-4-17(18)10-22-20)19-11-23-24(2)12-19/h3-4,7-8,10-12,15H,5-6,9,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one?
1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one has a molecular weight of 364.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylmorpholin-4-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 147321266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).